1-methyl-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 85780
• Molecular Formular: C2H4N4S
• Molecular Mass: 116.14496
• Monoisotopic Mass: 116.01566715
• SMILES: n1(c(nnn1)S)C
• Canonical SMILES: Cn1nnnc1S
• InChI: InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
• InChIKey: XOHZHMUQBFJTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-N-methyl-5-thiotetrazole
• Synonyms: 1-Methyltetrazole-5-thiol; 5-Mercapto-1-methyltetrazole; 5-Mercapto-1-methyl-1H-tetrazole; 1-Methyl-1H-tetrazole-5-thiol; 5-巯基-1-甲基四唑; 1-甲基-5-巯基-1H-四氮唑

Database IDs

• CAS Number: 13183-79-4
• EC Number: 236-132-2
• MDL Number: MFCD00037317
• PubChem SID: 162072896; 24861949
• PubChem CID: 2723772

CALCULATED PROPERTIES

• Acid pKa: 7.0541883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11866643
• LogD (pH = 7.4): -0.34264758
• Log P: 0.13016888
• Molar Refractivity: 41.0177 cm^3
• Polarizability: 10.317258 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128 °C(lit.); 125-128°C; 125-128°C

Safety Information

• Storage Warning: Irritant
• RTECS: XF7600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C2H4N4S

DETAILS

Sigma Aldrich - 357871

Packaging
5, 25 g in glass bottle