Name: 5-methyl-1H-1,2,4-triazol-s-yl)thio}-acetic acid
SKU: 64679-65-8

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Basic Information

Molecular Structure:
CAS No.:	64679-65-8
Name:	5-methyl-1H-1,2,4-triazol-s-yl)thio}-acetic acid

Formula:	C₅H₇N₃O₂S
Molecular Weight:	173.195
Synonyms:	Aceticacid, [(5-methyl-1H-1,2,4-triazol-3-yl)thio]- (9CI);NSC 78999;
Density:	1.532 g/cm³
Melting Point:	226℃
Boiling Point:	462.84 °C at 760 mmHg
Flash Point:	233.717 °C
PSA:	104.17000
LogP:	0.28980

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Specification

The Acetic acid,2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-, with the CAS registry number 64679-65-8, is also known as [(5-Methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid. This chemical's molecular formula is C₅H₇N₃O₂S and molecular weight is 173.19. What's more, its IUPAC name is called 2-[(5-Methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Physical properties about Acetic acid,2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]- are: (1)ACD/LogP: 0.804; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.51; (4)ACD/LogD (pH 7.4): -2.82; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 104.17 Å²; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 39.821 cm³; (15)Molar Volume: 113.056 cm³; (16)Polarizability: 15.786×10^-24cm³; (17)Surface Tension: 90.866 dyne/cm; (18)Density: 1.532 g/cm³; (19)Flash Point: 233.717 °C; (20)Enthalpy of Vaporization: 76.279 kJ/mol; (21)Boiling Point: 462.84 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CSc1nc(nn1)C
(2) InChI: InChI=1S/C5H7N3O2S/c1-3-6-5(8-7-3)11-2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
(3) InChIKey: OJUNWHNRDPRNBR-UHFFFAOYSA-N