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162224460 molecular structure
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2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide

ChemBase ID: 130176
Molecular Formular: C19H21N5OS
Molecular Mass: 367.46794
Monoisotopic Mass: 367.14668132
SMILES and InChIs

SMILES:
CCn1c(c2cnccc2)nnc1SCC(=O)Nc1ccc(CC)cc1
Canonical SMILES:
CCc1ccc(cc1)NC(=O)CSc1nnc(n1CC)c1cccnc1
InChI:
InChI=1S/C19H21N5OS/c1-3-14-7-9-16(10-8-14)21-17(25)13-26-19-23-22-18(24(19)4-2)15-6-5-11-20-12-15/h5-12H,3-4,13H2,1-2H3,(H,21,25)
InChIKey:
UWCCKVJVOHTHAF-UHFFFAOYSA-N

Cite this record

CBID:130176 http://www.chembase.cn/molecule-130176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
IUPAC Traditional name
2-{[4-ethyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
Synonyms
VUAA1
PubChem SID
162224460
PubChem CID
1319135
Chemspider ID
1105882
Wikipedia Title
VUAA1

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.898022  H Acceptors
H Donor LogD (pH = 5.5) 3.142275 
LogD (pH = 7.4) 3.1531732  Log P 3.1533146 
Molar Refractivity 118.2029 cm3 Polarizability 40.391987 Å3
Polar Surface Area 72.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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