3-(1H-1,2,3-benzotriazol-1-yl)propan-1-amine

• ChemBase ID: 306784
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: n1nc2c(n1CCCN)cccc2
• Canonical SMILES: NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C9H12N4/c10-6-3-7-13-9-5-2-1-4-8(9)11-12-13/h1-2,4-5H,3,6-7,10H2
• InChIKey: YTTOVIWXZJVEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73866-19-0
• MDL Number: MFCD03447914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3379412
• LogD (pH = 7.4): -1.9769353
• Log P: 0.68793416
• Molar Refractivity: 62.0893 cm^3
• Polarizability: 20.758816 Å^3
• Polar Surface Area: 56.73 Å^2