3-(dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol

• ChemBase ID: 57500
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(c(nc(n1)C)C)CCCO
• Canonical SMILES: Cc1nc(nn1CCCO)C
• InChI: InChI=1S/C7H13N3O/c1-6-8-7(2)10(9-6)4-3-5-11/h11H,3-5H2,1-2H3
• InChIKey: WUHGAVVAXIJTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)propan-1-ol
• Synonyms: 3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)propan-1-ol

Database IDs

• MDL Number: MFCD13248672
• PubChem SID: 162062263
• PubChem CID: 46318241

CALCULATED PROPERTIES

• Acid pKa: 15.920001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2266814
• LogD (pH = 7.4): -0.22574219
• Log P: -0.22573021
• Molar Refractivity: 54.3583 cm^3
• Polarizability: 15.8721285 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false