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669740-18-5 molecular structure
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5-(4-methoxyphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27991
Molecular Formular: C13H15N3O2S
Molecular Mass: 277.3421
Monoisotopic Mass: 277.08849774
SMILES and InChIs

SMILES:
n1(c(nnc1COc1ccc(cc1)OC)S)CC=C
Canonical SMILES:
C=CCn1c(COc2ccc(cc2)OC)nnc1S
InChI:
InChI=1S/C13H15N3O2S/c1-3-8-16-12(14-15-13(16)19)9-18-11-6-4-10(17-2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,19)
InChIKey:
QRETVRFAPFWBRB-UHFFFAOYSA-N

Cite this record

CBID:27991 http://www.chembase.cn/molecule-27991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(4-methoxyphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Allyl-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CAS Number
669740-18-5
MDL Number
MFCD04054996
PubChem SID
160991298
PubChem CID
1092866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1092866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.48468  H Acceptors
H Donor LogD (pH = 5.5) 2.1046774 
LogD (pH = 7.4) 1.8614438  Log P 2.1090043 
Molar Refractivity 77.6375 cm3 Polarizability 29.245916 Å3
Polar Surface Area 49.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.294 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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