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312290-54-3 molecular structure
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5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27900
Molecular Formular: C15H19N3S
Molecular Mass: 273.39646
Monoisotopic Mass: 273.12996862
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)CC=C
Canonical SMILES:
C=CCn1c(S)nnc1c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C15H19N3S/c1-5-10-18-13(16-17-14(18)19)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,17,19)
InChIKey:
DWHZDECQMUUDJV-UHFFFAOYSA-N

Cite this record

CBID:27900 http://www.chembase.cn/molecule-27900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
312290-54-3
MDL Number
MFCD01166508
MFCD01151910
PubChem SID
160991207
PubChem CID
695154

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 695154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.272151  H Acceptors
H Donor LogD (pH = 5.5) 4.1957617 
LogD (pH = 7.4) 4.144011  Log P 4.1965337 
Molar Refractivity 94.539 cm3 Polarizability 32.197548 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)
4.442 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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