1-benzyl-3-chloro-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 124419
• Molecular Formular: C11H13ClN4
• Molecular Mass: 236.70072
• Monoisotopic Mass: 236.08287412
• SMILES: c1(nc(nn1Cc1ccccc1)Cl)N(C)C
• Canonical SMILES: CN(c1nc(nn1Cc1ccccc1)Cl)C
• InChI: InChI=1S/C11H13ClN4/c1-15(2)11-13-10(12)14-16(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: PUXWWPWSZKLATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218772
• PubChem CID: 51044193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1399016
• LogD (pH = 7.4): 3.1399035
• Log P: 3.1399035
• Molar Refractivity: 78.1486 cm^3
• Polarizability: 24.44408 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true