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

• ChemBase ID: 30778
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1cnn(c1)CCCN
• Canonical SMILES: NCCCn1cncn1
• InChI: InChI=1S/C5H10N4/c6-2-1-3-9-5-7-4-8-9/h4-5H,1-3,6H2
• InChIKey: IXXJEYNOJZNYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)propan-1-amine
• Synonyms: 3-(1H-1,2,4-triazol-1-yl)-1-propanamine; 3-(1H-1,2,4-triazol-1-yl)propan-1-amine; 1H-1,2,4-TRIAZOLE-1-PROPANAMINE; 3-[1,2,4]Triazol-1-yl-propylamine

Database IDs

• CAS Number: 69807-82-5
• MDL Number: MFCD03727267
• PubChem SID: 160994085
• PubChem CID: 4379682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.048554
• LogD (pH = 7.4): -3.6873164
• Log P: -1.0224378
• Molar Refractivity: 46.9507 cm^3
• Polarizability: 13.234074 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.826

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%