3-chloro-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 121271
• Molecular Formular: C3H4ClN3
• Molecular Mass: 117.53696
• Monoisotopic Mass: 117.00937482
• SMILES: n1c(nn(c1)C)Cl
• Canonical SMILES: Cn1cnc(n1)Cl
• InChI: InChI=1S/C3H4ClN3/c1-7-2-5-3(4)6-7/h2H,1H3
• InChIKey: SPABSISQYPJJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-1-methyl-1,2,4-triazole
• Synonyms: 3-chloro-1-methyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22422027
• PubChem SID: 162215624
• PubChem CID: 143393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62313586
• LogD (pH = 7.4): 0.6231366
• Log P: 0.6231366
• Molar Refractivity: 39.6341 cm^3
• Polarizability: 10.134013 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true