Name: 5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide
SKU: 99519-84-3

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Basic Information

Molecular Structure:
CAS No.:	99519-84-3
Name:	5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide
Article Data:	9

Formula:	C₁₇H₁₂Cl₃N₅O₂
Molecular Weight:	424.674
Synonyms:	CAI;L651582;L-651582;L 651582;5-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-triazole-4-carboxamide;4-CAI;5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-;Carboxyamido-triazole;Carboxyamidotriazole;1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-;1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[4-(4-chlorobenzoyl)-3, 5-dichlorobenzyl]-;1H-1,2,3-Triazole-4-carboxamide,5-amino- 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]- methyl]-;
Density:	1.65g/cm³
Melting Point:	200-202 °C
Boiling Point:	685.5 °C at 760 mmHg
Flash Point:	368.3 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	116.89000
LogP:	4.48020

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Specification

The 5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide, with cas registry number 99519-84-3, has the systematic name of 5-amino-1-[3,5-dichloro-4-(4-chlorobenzoyl)benzyl]-1H-1,2,3-triazole-4-carboxamide. And its IUPAC name is the same one.

Physical properties about this chemical are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.88; (6)ACD/BCF (pH 7.4): 10.88; (7)ACD/KOC (pH 5.5): 192.1; (8)ACD/KOC (pH 7.4): 192.1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 71.33 Å²; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 102.64 cm³; (15)Molar Volume: 256.9 cm³; (16)Polarizability: 40.69×10^-24cm³; (17)Surface Tension: 65.9 dyne/cm; (18)Enthalpy of Vaporization: 100.52 kJ/mol; (19)Vapour Pressure: 1.22E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1nnn(c1N)Cc3cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c3)N
(2)InChI: InChI=1/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
(3)InChIKey: WNRZHQBJSXRYJK-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
(5)Std. InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N