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162103698 molecular structure
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2-{[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

ChemBase ID: 71753
Molecular Formular: C7H11N3O2S
Molecular Mass: 201.24614
Monoisotopic Mass: 201.05719761
SMILES and InChIs

SMILES:
[nH]1c(nnc1C(C)C)SCC(=O)O
Canonical SMILES:
CC(c1nnc([nH]1)SCC(=O)O)C
InChI:
InChI=1S/C7H11N3O2S/c1-4(2)6-8-7(10-9-6)13-3-5(11)12/h4H,3H2,1-2H3,(H,11,12)(H,8,9,10)
InChIKey:
VDIOBBLMXDLMPH-UHFFFAOYSA-N

Cite this record

CBID:71753 http://www.chembase.cn/molecule-71753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
IUPAC Traditional name
[(5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Synonyms
[(5-Isopropyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
PubChem SID
162103698
PubChem CID
17389888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077376 external link Add to cart Please log in.
Data Source Data ID
PubChem 17389888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7180004  H Acceptors
H Donor LogD (pH = 5.5) -1.0846597 
LogD (pH = 7.4) -2.5808158  Log P 0.545444 
Molar Refractivity 51.3355 cm3 Polarizability 19.07006 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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