5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 124221
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(c2c(cc(cc2)Cl)N)ncnc1
• Canonical SMILES: Clc1ccc(c(c1)N)n1cncn1
• InChI: InChI=1S/C8H7ClN4/c9-6-1-2-8(7(10)3-6)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: HJSKDFBSZMCRAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(1,2,4-triazol-1-yl)aniline
• Synonyms: 5-chloro-2-(1H-1,2,4-triazol-1-yl)aniline; 5-Chloro-2-(1H-1,2,4-triazol-1-yl)aniline

Database IDs

• CAS Number: 450399-92-5
• MDL Number: MFCD04971015
• PubChem SID: 162218574
• PubChem CID: 5019940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1465509
• LogD (pH = 7.4): 1.1476494
• Log P: 1.1476634
• Molar Refractivity: 53.099 cm^3
• Polarizability: 19.528267 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 97°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H7ClN4

DETAILS

Sigma Aldrich - CBR00446

Other Notes
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Legal Information
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