3-chloro-1H-1,2,4-triazol-5-amine

• ChemBase ID: 307628
• Molecular Formular: C2H3ClN4
• Molecular Mass: 118.52502
• Monoisotopic Mass: 118.0046238
• SMILES: n1c(n[nH]c1N)Cl
• Canonical SMILES: Clc1n[nH]c(n1)N
• InChI: InChI=1S/C2H3ClN4/c3-1-5-2(4)7-6-1/h(H3,4,5,6,7)
• InChIKey: CZYCHLFFXNRBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-chloro-2H-1,2,4-triazol-3-amine
• Synonyms: 3-chloro-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 130631-49-1
• MDL Number: MFCD20502577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34901896
• LogD (pH = 7.4): 0.0550191
• Log P: 0.35478455
• Molar Refractivity: 28.5918 cm^3
• Polarizability: 9.574789 Å^3
• Polar Surface Area: 67.59 Å^2