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

• ChemBase ID: 309502
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(cnnc1)CCCN
• Canonical SMILES: NCCCn1cnnc1
• InChI: InChI=1S/C5H10N4/c6-2-1-3-9-4-7-8-5-9/h4-5H,1-3,6H2
• InChIKey: IQVSUNIKPGWHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)propan-1-amine
• Synonyms: 3-(4H-1,2,4-triazol-4-yl)-1-propanamine

Database IDs

• CAS Number: 897054-15-8
• MDL Number: MFCD03093040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.645203
• LogD (pH = 7.4): -4.284961
• Log P: -1.6190239
• Molar Refractivity: 36.9409 cm^3
• Polarizability: 13.242668 Å^3
• Polar Surface Area: 56.73 Å^2