5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-amine

• ChemBase ID: 306912
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1c(nnc2c1CCCC2)N
• Canonical SMILES: Nc1nnc2c(n1)CCCC2
• InChI: InChI=1S/C7H10N4/c8-7-9-5-3-1-2-4-6(5)10-11-7/h1-4H2,(H2,8,9,11)
• InChIKey: KXHIWWKCYUHDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-amine
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-amine
• Synonyms: 5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-amine

Database IDs

• CAS Number: 94103-64-7
• MDL Number: MFCD01086218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.117093995
• LogD (pH = 7.4): 0.11987611
• Log P: 0.1199117
• Molar Refractivity: 43.8666 cm^3
• Polarizability: 15.300312 Å^3
• Polar Surface Area: 64.69 Å^2