2-methyl-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

• ChemBase ID: 61120
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: n12c(nc(n2)C)c2c(nc1S)cccc2
• Canonical SMILES: Cc1nn2c(n1)c1ccccc1nc2S
• InChI: InChI=1S/C10H8N4S/c1-6-11-9-7-4-2-3-5-8(7)12-10(15)14(9)13-6/h2-5H,1H3,(H,12,15)
• InChIKey: PXJHVZHDQSVHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• IUPAC Traditional name: 2-methyl-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• Synonyms: 2-Methyl[1,2,4]triazolo[1,5-c]quinazoline-5-thiol; 2-methyl-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

Database IDs

• MDL Number: MFCD08444186
• PubChem SID: 162026861
• PubChem CID: 866356

CALCULATED PROPERTIES

• Acid pKa: 7.778882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7651381
• LogD (pH = 7.4): 2.6223347
• Log P: 2.7675781
• Molar Refractivity: 71.1334 cm^3
• Polarizability: 23.859291 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 0.064

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%