(diaminomethylidene)(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 180012
• Molecular Formular: C6H7F6N6OP
• Molecular Mass: 324.1235602
• Monoisotopic Mass: 324.03231482
• SMILES: NC(=[O+]n1nnc2c1nccc2)N.[P-](F)(F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.NC(=[O+]n1nnc2c1nccc2)N
• InChI: InChI=1S/C6H7N6O.F6P/c7-6(8)13-12-5-4(10-11-12)2-1-3-9-5;1-7(2,3,4,5)6/h1-3H,7-8H2;/q+1;-1
• InChIKey: MKQPGZFTCFWMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diaminomethylidene)(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: (diaminomethylidene)[1,2,3]triazolo[4,5-b]pyridin-3-yloxidanium hexafluorophosphate
• Synonyms: HATU; o-(7-Azabenzotriazol-1-yl)uronium hexafluoro-phosphate

Database IDs

• CAS Number: 148893-10-1
• PubChem SID: 164235922
• PubChem CID: 44782645

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 10.567713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2228467
• LogD (pH = 7.4): -2.2225869
• Log P: -2.22285
• Molar Refractivity: 66.1877 cm^3
• Polarizability: 16.959435 Å^3
• Polar Surface Area: 129.78 Å^2
• Rotatable Bonds: 1