1-[bis(dimethylamino)phosphoryl]-3-phenyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 129969
• Molecular Formular: C12H19N6OP
• Molecular Mass: 294.292621
• Monoisotopic Mass: 294.13579589
• SMILES: O=P(n1nc(nc1N)c1ccccc1)(N(C)C)N(C)C
• Canonical SMILES: Nc1nc(nn1P(=O)(N(C)C)N(C)C)c1ccccc1
• InChI: InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)
• InChIKey: BABJTMNVJXLAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(dimethylamino)phosphoryl]-3-phenyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-(didimethylaminophosphoryl)-5-phenyl-1,2,4-triazol-3-amine
• Synonyms: Triamiphos

Database IDs

• CAS Number: 1031-47-6
• PubChem SID: 162224255
• PubChem CID: 13943
• Chemspider ID: 13341
• Wikipedia Title: Triamiphos

CALCULATED PROPERTIES

• Acid pKa: 19.260323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1412011
• LogD (pH = 7.4): 1.1417949
• Log P: 1.1418024
• Molar Refractivity: 92.1536 cm^3
• Polarizability: 31.356676 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true