2-sulfanyl-3-(4H-1,2,4-triazol-3-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 250485
• Molecular Formular: C10H7N5OS
• Molecular Mass: 245.26048
• Monoisotopic Mass: 245.03713087
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1[nH]cnn1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1nnc[nH]1
• InChI: InChI=1S/C10H7N5OS/c16-8-6-3-1-2-4-7(6)13-10(17)15(8)9-11-5-12-14-9/h1-5H,(H,13,17)(H,11,12,14)
• InChIKey: WSDBZJYXJRENKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-3-(4H-1,2,4-triazol-3-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-sulfanyl-3-(4H-1,2,4-triazol-3-yl)quinazolin-4-one
• Synonyms: 2-mercapto-3-(4H-1,2,4-triazol-3-yl)quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD07366415
• PubChem SID: 164306395
• PubChem CID: 7131152

CALCULATED PROPERTIES

• Acid pKa: 5.710102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0578196
• LogD (pH = 7.4): 0.19789669
• Log P: 1.2473148
• Molar Refractivity: 67.9768 cm^3
• Polarizability: 23.833181 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.19

Product Information

• Purity: 95%