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667414-43-9 molecular structure
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4-(prop-2-en-1-yl)-5-[4-(propan-2-yl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27982
Molecular Formular: C15H19N3OS
Molecular Mass: 289.39586
Monoisotopic Mass: 289.12488324
SMILES and InChIs

SMILES:
n1(c(nnc1COc1ccc(cc1)C(C)C)S)CC=C
Canonical SMILES:
C=CCn1c(COc2ccc(cc2)C(C)C)nnc1S
InChI:
InChI=1S/C15H19N3OS/c1-4-9-18-14(16-17-15(18)20)10-19-13-7-5-12(6-8-13)11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,17,20)
InChIKey:
FPVRINFDGDVFAQ-UHFFFAOYSA-N

Cite this record

CBID:27982 http://www.chembase.cn/molecule-27982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(prop-2-en-1-yl)-5-[4-(propan-2-yl)phenoxymethyl]-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-isopropylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number
667414-43-9
MDL Number
MFCD04054723
PubChem SID
160991289
PubChem CID
918904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 918904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.654048  H Acceptors
H Donor LogD (pH = 5.5) 3.5087438 
LogD (pH = 7.4) 3.3283358  Log P 3.5116847 
Molar Refractivity 85.3651 cm3 Polarizability 32.168564 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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