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13183-79-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:85780 http://www.chembase.cn/molecule-85780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
13183-79-4
EC Number
236-132-2
MDL Number
MFCD00037317
PubChem SID
162072896
24861949
PubChem CID
2723772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0541883  H Acceptors
H Donor LogD (pH = 5.5) 0.11866643 
LogD (pH = 7.4) -0.34264758  Log P 0.13016888 
Molar Refractivity 41.0177 cm3 Polarizability 10.317258 Å3
Polar Surface Area 43.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-128 °C(lit.) expand Show data source
125-128°C expand Show data source
125-128°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
XF7600000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C2H4N4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 357871 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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