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26131-61-3 molecular structure
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4-ethyl-5-phenyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27806
Molecular Formular: C10H11N3S
Molecular Mass: 205.27944
Monoisotopic Mass: 205.06736837
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccccc1)CC
Canonical SMILES:
CCn1c(S)nnc1c1ccccc1
InChI:
InChI=1S/C10H11N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKey:
TWQMMYPNEWSRLM-UHFFFAOYSA-N

Cite this record

CBID:27806 http://www.chembase.cn/molecule-27806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-phenyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-phenyl-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-ylhydrosulfide
4-Ethyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CAS Number
26131-61-3
MDL Number
MFCD01164035
PubChem SID
160991113
PubChem CID
686168

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.103186  H Acceptors
H Donor LogD (pH = 5.5) 2.2759278 
LogD (pH = 7.4) 2.2017653  Log P 2.2770355 
Molar Refractivity 71.459 cm3 Polarizability 23.207039 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.371 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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