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672285-89-1

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Basic Information
CAS No.: 672285-89-1
Name: METHYL-3-(1H-1,2,4-TRIAZOLE-1-YL)-BUTYRATE
Molecular Structure:
Molecular Structure of 672285-89-1 (METHYL-3-(1H-1,2,4-TRIAZOLE-1-YL)-BUTYRATE)
Formula: C7H11N3O2
Molecular Weight: 169.18
Synonyms: Methyl 4-(1,2,4-triazol-1-yl)butanoate;
Density: 1.21 g/cm3
Boiling Point: 302.9 °C at 760 mmHg
Flash Point: 137 °C
PSA: 57.01000
LogP: 0.40220
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Specification

The 1H-1,2,4-Triazole-1-butanoic acid, methyl ester has the CAS registry number 672285-89-1. This chemical's molecular formula is C7H11N3O2 and molecular weight is 169.18. What's more, its systematic name is methyl 4-(1,2,4-triazol-1-yl)butanoate.

Physical properties of 1H-1,2,4-Triazole-1-butanoic acid, methyl ester are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 5; (3)#H bond donors: 0; (4)#Freely Rotating Bonds: 5; (5)Polar Surface Area: 57.01 Å2; (6)Index of Refraction: 1.547; (7)Molar Refractivity: 44.37 cm3; (8)Molar Volume: 139.8 cm3; (9)Polarizability: 17.59×10-24cm3; (10)Surface Tension: 44.3 dyne/cm; (11)Density: 1.21 g/cm3; (12)Flash Point: 137 °C; (13)Enthalpy of Vaporization: 54.32 kJ/mol; (14)Boiling Point: 302.9 °C at 760 mmHg; (15)Vapour Pressure: 0.000962 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CCCn1cncn1
(2)InChI: InChI=1S/C7H11N3O2/c1-12-7(11)3-2-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
(3)InChIKey: CQFQVQDIXJUQHK-UHFFFAOYSA-N