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MFCD17167242 molecular structure
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4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride

ChemBase ID: 270255
Molecular Formular: C10H10ClN3O2S
Molecular Mass: 271.7233
Monoisotopic Mass: 271.01822526
SMILES and InChIs

SMILES:
c1([nH]cnn1)SCc1ccc(C(=O)O)cc1.Cl
Canonical SMILES:
OC(=O)c1ccc(cc1)CSc1nnc[nH]1.Cl
InChI:
InChI=1S/C10H9N3O2S.ClH/c14-9(15)8-3-1-7(2-4-8)5-16-10-11-6-12-13-10;/h1-4,6H,5H2,(H,14,15)(H,11,12,13);1H
InChIKey:
CLZQKDHIARPVOY-UHFFFAOYSA-N

Cite this record

CBID:270255 http://www.chembase.cn/molecule-270255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
IUPAC Traditional name
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
Synonyms
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzoic acid hydrochloride
MDL Number
MFCD17167242
PubChem SID
164326165
PubChem CID
50988784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69047 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0707865  H Acceptors
H Donor LogD (pH = 5.5) 0.038786374 
LogD (pH = 7.4) -1.6481677  Log P 1.3983738 
Molar Refractivity 63.3792 cm3 Polarizability 23.133377 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.244 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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