3-(propan-2-ylsulfanyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 279181
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1c(n[nH]c1N)SC(C)C
• Canonical SMILES: CC(Sc1n[nH]c(n1)N)C
• InChI: InChI=1S/C5H10N4S/c1-3(2)10-5-7-4(6)8-9-5/h3H,1-2H3,(H3,6,7,8,9)
• InChIKey: BRYMYSNVAZLFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-ylsulfanyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(isopropylsulfanyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(propan-2-ylsulfanyl)-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD08273676
• PubChem SID: 164335091
• PubChem CID: 6917252

CALCULATED PROPERTIES

• Acid pKa: 10.899826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3174825
• LogD (pH = 7.4): 1.3189105
• Log P: 1.3190644
• Molar Refractivity: 45.0639 cm^3
• Polarizability: 16.015575 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%