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54559-45-4 molecular structure
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2-[(diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

ChemBase ID: 233233
Molecular Formular: C16H13N3O2S
Molecular Mass: 311.35832
Monoisotopic Mass: 311.07284767
SMILES and InChIs

SMILES:
n1(c(nnc1SCC(=O)O)c1ccccc1)c1ccccc1
Canonical SMILES:
OC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H13N3O2S/c20-14(21)11-22-16-18-17-15(12-7-3-1-4-8-12)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)
InChIKey:
AVUOMUDSGDOION-UHFFFAOYSA-N

Cite this record

CBID:233233 http://www.chembase.cn/molecule-233233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Synonyms
[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CAS Number
54559-45-4
MDL Number
MFCD01571879
PubChem SID
164289143
PubChem CID
699546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07867 external link Add to cart Please log in.
Data Source Data ID
PubChem 699546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.090075  H Acceptors
H Donor LogD (pH = 5.5) 1.4960991 
LogD (pH = 7.4) -0.23560992  Log P 2.9212 
Molar Refractivity 107.7886 cm3 Polarizability 34.06891 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.766 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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