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MFCD01567270 molecular structure
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4-[4-(benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 73375
Molecular Formular: C16H15N3OS
Molecular Mass: 297.3748
Monoisotopic Mass: 297.09358312
SMILES and InChIs

SMILES:
n1c(n(c2ccc(cc2)OCc2ccccc2)c(n1)C)S
Canonical SMILES:
Cc1nnc(n1c1ccc(cc1)OCc1ccccc1)S
InChI:
InChI=1S/C16H15N3OS/c1-12-17-18-16(21)19(12)14-7-9-15(10-8-14)20-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21)
InChIKey:
VSTBONUOIOMHSE-UHFFFAOYSA-N

Cite this record

CBID:73375 http://www.chembase.cn/molecule-73375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-[4-(benzyloxy)phenyl]-5-methyl-1,2,4-triazole-3-thiol
Synonyms
4-[4-(Benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazole-3-thiol
MDL Number
MFCD01567270
PubChem SID
162038295
PubChem CID
2735500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.668693  H Acceptors
H Donor LogD (pH = 5.5) 2.7407608 
LogD (pH = 7.4) 2.563277  Log P 2.7439 
Molar Refractivity 97.2222 cm3 Polarizability 33.478634 Å3
Polar Surface Area 39.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
255-257°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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