Name: Triazolomethyl-indole-3-acetic Acid
SKU: 177270-91-6

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Basic Information

Molecular Structure:
CAS No.:	177270-91-6
Name:	Triazolomethyl-indole-3-acetic Acid
Article Data:	1

Formula:	C₁₃H₁₂N₄O₂
Molecular Weight:	256.264
Synonyms:	2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)acetic acid;Triazolomethylindole-3-acetic acid;
Density:	1.457 g/cm³
Boiling Point:	597.971 °C at 760 mmHg
Flash Point:	315.442 °C
PSA:	83.80000
LogP:	1.43480

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Specification

The Triazolomethylindole-3-acetic acid, its cas register number is 177270-91-6. It also can be called as 2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-1H-indol-3-yl)acetic acid and the Systematic name about this chemical is [5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]acetic acid. It belongs to the following product categories, such as Various Metabolites and Impurities, Intermediates & Fine Chemicals, Metabolites & Impurities, Pharmaceuticals and so on. It can be used as a metabolite of Rizatriptan.

Physical properties about Triazolomethylindole-3-acetic acid are: (1)#H bond acceptors: 6; (2)#H bond donors: 2; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 83.8Å²; (5)Index of Refraction: 1.722; (6)Molar Refractivity: 69.631 cm³; (7)Molar Volume: 175.875 cm³; (8)Polarizability: 27.604x10^-24cm³; (9)Surface Tension: 63.58 dyne/cm; (10)Enthalpy of Vaporization: 93.651 kJ/mol

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2c1cc(ccc1nc2)Cn3ncnc3
(2)InChI: InChI=1/C13H12N4O2/c18-13(19)4-10-5-15-12-2-1-9(3-11(10)12)6-17-8-14-7-16-17/h1-3,5,7-8,15H,4,6H2,(H,18,19)
(3)InChIKey: KACIHDPNKNLLMA-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C13H12N4O2/c18-13(19)4-10-5-15-12-2-1-9(3-11(10)12)6-17-8-14-7-16-17/h1-3,5,7-8,15H,4,6H2,(H,18,19)
(5)Std. InChIKey: KACIHDPNKNLLMA-UHFFFAOYSA-N