1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 322430
• Molecular Formular: C14H15N7OS
• Molecular Mass: 329.3802
• Monoisotopic Mass: 329.10587914
• SMILES: c1(NC(=O)NC(CCn2ncnc2)c2ccccc2)scnn1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncn1)Nc1nncs1
• InChI: InChI=1S/C14H15N7OS/c22-13(19-14-20-16-10-23-14)18-12(11-4-2-1-3-5-11)6-7-21-9-15-8-17-21/h1-5,8-10,12H,6-7H2,(H2,18,19,20,22)
• InChIKey: MNJACZGNUKJRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.23607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94739133
• LogD (pH = 7.4): 0.9470395
• Log P: 0.947644
• Molar Refractivity: 100.6136 cm^3
• Polarizability: 32.147274 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -2.69
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6