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

• ChemBase ID: 309896
• Molecular Formular: C4H7ClN4
• Molecular Mass: 146.57818
• Monoisotopic Mass: 146.03592392
• SMILES: n1c(n(nc1Cl)C)NC
• Canonical SMILES: Cn1nc(nc1NC)Cl
• InChI: InChI=1S/C4H7ClN4/c1-6-4-7-3(5)8-9(4)2/h1-2H3,(H,6,7,8)
• InChIKey: PZOGNWLDANNBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7801517
• LogD (pH = 7.4): 0.78016454
• Log P: 0.7801647
• Molar Refractivity: 49.3012 cm^3
• Polarizability: 13.11233 Å^3
• Polar Surface Area: 42.74 Å^2