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669705-40-2 molecular structure
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5-(1-phenoxyethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 28006
Molecular Formular: C13H15N3OS
Molecular Mass: 261.3427
Monoisotopic Mass: 261.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1S)C(Oc1ccccc1)C)CC=C
Canonical SMILES:
C=CCn1c(nnc1S)C(Oc1ccccc1)C
InChI:
InChI=1S/C13H15N3OS/c1-3-9-16-12(14-15-13(16)18)10(2)17-11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,15,18)
InChIKey:
OHROLIMVKIAXAR-UHFFFAOYSA-N

Cite this record

CBID:28006 http://www.chembase.cn/molecule-28006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1-phenoxyethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(1-phenoxyethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-(1-phenoxyethyl)-4H-1,2,4-triazole-3-thiol
CAS Number
669705-40-2
MDL Number
MFCD04057677
PubChem SID
160991313
PubChem CID
5187144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5187144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.779387  H Acceptors
H Donor LogD (pH = 5.5) 2.8332312 
LogD (pH = 7.4) 2.6906712  Log P 2.8354397 
Molar Refractivity 75.6682 cm3 Polarizability 28.563452 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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