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MFCD08685898 molecular structure
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4-methoxy-3-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}benzaldehyde

ChemBase ID: 35482
Molecular Formular: C12H13N3O2S
Molecular Mass: 263.31552
Monoisotopic Mass: 263.07284767
SMILES and InChIs

SMILES:
n1c([nH]nc1C)SCc1c(ccc(c1)C=O)OC
Canonical SMILES:
COc1ccc(cc1CSc1[nH]nc(n1)C)C=O
InChI:
InChI=1S/C12H13N3O2S/c1-8-13-12(15-14-8)18-7-10-5-9(6-16)3-4-11(10)17-2/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKey:
PHMCQZALJLXCQS-UHFFFAOYSA-N

Cite this record

CBID:35482 http://www.chembase.cn/molecule-35482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}benzaldehyde
IUPAC Traditional name
4-methoxy-3-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzaldehyde
Synonyms
4-Methoxy-3-{[(3-methyl-1H-1,2,4-triazol-5-yl)-thio]methyl}benzaldehyde
MDL Number
MFCD08685898
PubChem SID
160998789
PubChem CID
16482908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038255 external link Add to cart Please log in.
Data Source Data ID
PubChem 16482908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.334381  H Acceptors
H Donor LogD (pH = 5.5) 2.6171346 
LogD (pH = 7.4) 2.5713987  Log P 2.617766 
Molar Refractivity 73.4851 cm3 Polarizability 26.949884 Å3
Polar Surface Area 67.87 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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