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

• ChemBase ID: 244129
• Molecular Formular: C3H4ClN3
• Molecular Mass: 117.53696
• Monoisotopic Mass: 117.00937482
• SMILES: n1(c(nnc1)Cl)C
• Canonical SMILES: Cn1cnnc1Cl
• InChI: InChI=1S/C3H4ClN3/c1-7-2-5-6-3(7)4/h2H,1H3
• InChIKey: HSTMKBRGFJVXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09995739
• PubChem SID: 164300039
• PubChem CID: 143391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.03194658
• LogD (pH = 7.4): 0.03201367
• Log P: 0.032014526
• Molar Refractivity: 29.1516 cm^3
• Polarizability: 10.110383 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.349

Product Information

• Purity: 95%