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29448-76-8 molecular structure
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5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 307200
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
n1(c(nnc1CC)S)c1ccccc1
Canonical SMILES:
CCc1nnc(n1c1ccccc1)S
InChI:
InChI=1S/C10H11N3S/c1-2-9-11-12-10(14)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKey:
CEQSRCVNBFGKSW-UHFFFAOYSA-N

Cite this record

CBID:307200 http://www.chembase.cn/molecule-307200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-ethyl-4-phenyl-1,2,4-triazole-3-thiol
Synonyms
5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CAS Number
29448-76-8
MDL Number
MFCD04057241

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3755322  LogD (pH = 7.4) 2.2876387 
Log P 2.3770163  Molar Refractivity 70.7733 cm3
Polarizability 23.211674 Å3 Polar Surface Area 30.71 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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