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669709-47-1 molecular structure
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5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27958
Molecular Formular: C13H15N3OS
Molecular Mass: 261.3427
Monoisotopic Mass: 261.09358312
SMILES and InChIs

SMILES:
n1(c(nnc1COc1ccc(cc1)C)S)CC=C
Canonical SMILES:
C=CCn1c(COc2ccc(cc2)C)nnc1S
InChI:
InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-17-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
InChIKey:
KHPSHDLGIFLKSX-UHFFFAOYSA-N

Cite this record

CBID:27958 http://www.chembase.cn/molecule-27958.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
4-Allyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number
669709-47-1
MDL Number
MFCD04058003
PubChem SID
160991265
PubChem CID
956145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 956145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6656556  H Acceptors
H Donor LogD (pH = 5.5) 2.7772326 
LogD (pH = 7.4) 2.600631  Log P 2.780097 
Molar Refractivity 76.2155 cm3 Polarizability 28.485952 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.854 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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