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

• ChemBase ID: 34446
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1cc(c(cc1N)Cl)n1ncnc1
• Canonical SMILES: Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C8H7ClN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: XLIDBVWTOBPAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(1,2,4-triazol-1-yl)aniline
• Synonyms: 3-Chloro-4-(1H-1,2,4-triazol-1-yl)aniline

Database IDs

• CAS Number: 856452-74-9
• MDL Number: MFCD04971003
• PubChem SID: 160997753
• PubChem CID: 16394866

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1361071
• LogD (pH = 7.4): 1.147516
• Log P: 1.1476634
• Molar Refractivity: 53.099 cm^3
• Polarizability: 19.548813 Å^3
• Polar Surface Area: 56.73 Å^2

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.115

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%