4-amino-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71887
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: n1(c(nnc1Cc1cccc2c1cccc2)S)N
• Canonical SMILES: Nn1c(nnc1S)Cc1cccc2c1cccc2
• InChI: InChI=1S/C13H12N4S/c14-17-12(15-16-13(17)18)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,14H2,(H,16,18)
• InChIKey: PGIIWYILQYIDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(naphthalen-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(1-naphthylmethyl)-4H-1,2,4-triazole-3-thiol; 4-Amino-5-naphthalen-1-ylmethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653126
• PubChem SID: 162037227
• PubChem CID: 713091

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.6514374
• LogD (pH = 7.4): 1.5460546
• Log P: 1.6530637
• Molar Refractivity: 78.2197 cm^3
• Polarizability: 29.338495 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.9324265
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.718

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%