3-methyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 44095
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: n1c(snc1C)N
• Canonical SMILES: Cc1nsc(n1)N
• InChI: InChI=1S/C3H5N3S/c1-2-5-3(4)7-6-2/h1H3,(H2,4,5,6)
• InChIKey: DJKUIGPCSNRFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-methyl-1,2,4-thiadiazol-5-amine
• Synonyms: 5-Amino-3-methyl-1,2,4-thiadiazole; 3-Methyl-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 17467-35-5
• MDL Number: MFCD01114751
• PubChem SID: 162048858
• PubChem CID: 350639

CALCULATED PROPERTIES

• Acid pKa: 14.452431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5987194
• LogD (pH = 7.4): 0.5996009
• Log P: 0.59961224
• Molar Refractivity: 29.8778 cm^3
• Polarizability: 10.229846 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.06

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%