(1-methyl-1H-1,2,3-benzotriazol-5-yl)methanamine

• ChemBase ID: 173338
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: c1(ccc2c(c1)nnn2C)CN
• Canonical SMILES: NCc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H10N4/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,5,9H2,1H3
• InChIKey: QPFIBLSSLODPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,2,3-benzotriazol-5-yl)methanamine
• IUPAC Traditional name: (1-methyl-1,2,3-benzotriazol-5-yl)methanamine
• Synonyms: 1-(1-Methyl-1H-benzotriazol-5-yl)methanamine; 1-Methyl-1H-benzotriazole-5-methanamine

Database IDs

• CAS Number: 499770-77-3
• PubChem SID: 164229248
• PubChem CID: 2795420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.405354
• LogD (pH = 7.4): -1.2727983
• Log P: 0.55072665
• Molar Refractivity: 57.7475 cm^3
• Polarizability: 18.908255 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M288790

1,5-disubstituted benzotriazole derivative used as a building block in the preparation of hexahydropyrazinotriazinedione compounds as CYP3A4 inhibitors useful as reverse turn mimetics and in the treatment of cancer.