Name: Ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate
SKU: 100187-10-8

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Basic Information

Molecular Structure:
CAS No.:	100187-10-8
Name:	Ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate

Formula:	C₇H₁₁N₃O₂
Molecular Weight:	169.18
Synonyms:	1H-1,2,4-Triazole-3-aceticacid, 5-methyl-, ethyl ester (9CI);5-Methyl-1H-1,2,4-triazole-3-acetic acid ethyl ester;
EINECS:	604-604-1
Density:	1.21 g/cm³
Boiling Point:	338.508 °C at 760 mmHg
Flash Point:	158.524 °C
PSA:	67.87000
LogP:	0.21870

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Specification

The Ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate, with the CAS registry number 100187-10-8, is also known as 5-Methyl-1H-1,2,4-triazole-3-acetic acid ethyl ester. This chemical's molecular formula is C₇H₁₁N₃O₂ and molecular weight is 169.18. What's more, its systematic name is called Ethyl (5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Physical properties about Ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate are: (1) ACD/LogP: 0.41; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0; (4) ACD/LogD (pH 7.4): 0; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 29; (8) ACD/KOC (pH 7.4): 29; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 67.87 Å²; (13) Index of Refraction: 1.517; (14) Molar Refractivity: 42.283 cm³; (15) Molar Volume: 139.791 cm³; (16) Surface Tension: 51.079 dyne/cm; (17) Density: 1.21 g/cm³; (18) Flash Point: 158.524 °C; (19) Enthalpy of Vaporization: 58.187 kJ/mol; (20) Boiling Point: 338.508 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)Cc1nc(nn1)C
(2) InChI: InChI=1/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
(3) InChIKey: VAONPPCFYKJZBF-UHFFFAOYAU