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200816-06-4 molecular structure
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2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

ChemBase ID: 14377
Molecular Formular: C5H7N3O2S
Molecular Mass: 173.19298
Monoisotopic Mass: 173.02589748
SMILES and InChIs

SMILES:
c1(n(cnn1)C)SCC(=O)O
Canonical SMILES:
Cn1cnnc1SCC(=O)O
InChI:
InChI=1S/C5H7N3O2S/c1-8-3-6-7-5(8)11-2-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKey:
DYBWSXCOOHHRFY-UHFFFAOYSA-N

Cite this record

CBID:14377 http://www.chembase.cn/molecule-14377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Synonyms
[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CAS Number
200816-06-4
MDL Number
MFCD01312578
PubChem SID
160977684
PubChem CID
1427946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1427946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3701906  H Acceptors
H Donor LogD (pH = 5.5) -2.5558748 
LogD (pH = 7.4) -3.8220754  Log P -0.6195337 
Molar Refractivity 42.5901 cm3 Polarizability 15.4354315 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.068 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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