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77803-41-9 molecular structure
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4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27847
Molecular Formular: C12H15N3O3S
Molecular Mass: 281.3308
Monoisotopic Mass: 281.08341236
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)C
Canonical SMILES:
COc1cc(cc(c1OC)OC)c1nnc(n1C)S
InChI:
InChI=1S/C12H15N3O3S/c1-15-11(13-14-12(15)19)7-5-8(16-2)10(18-4)9(6-7)17-3/h5-6H,1-4H3,(H,14,19)
InChIKey:
KZMMIESIWSAKOO-UHFFFAOYSA-N

Cite this record

CBID:27847 http://www.chembase.cn/molecule-27847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CAS Number
77803-41-9
MDL Number
MFCD03900483
PubChem SID
160991154
PubChem CID
898204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 898204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.610835  H Acceptors
H Donor LogD (pH = 5.5) 1.443924 
LogD (pH = 7.4) 1.2488331  Log P 1.4472139 
Molar Refractivity 86.1 cm3 Polarizability 28.936565 Å3
Polar Surface Area 58.4 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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