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MFCD01166533 molecular structure
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4-amino-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71900
Molecular Formular: C9H10N4OS
Molecular Mass: 222.2669
Monoisotopic Mass: 222.05753196
SMILES and InChIs

SMILES:
n1(c(nnc1c1cc(ccc1)OC)S)N
Canonical SMILES:
COc1cccc(c1)c1nnc(n1N)S
InChI:
InChI=1S/C9H10N4OS/c1-14-7-4-2-3-6(5-7)8-11-12-9(15)13(8)10/h2-5H,10H2,1H3,(H,12,15)
InChIKey:
AGVDMKUMMYWJSY-UHFFFAOYSA-N

Cite this record

CBID:71900 http://www.chembase.cn/molecule-71900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(3-methoxyphenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
MDL Number
MFCD01166533
PubChem SID
162103789
PubChem CID
11253035

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11253035 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7053223  H Acceptors
H Donor LogD (pH = 5.5) 0.57063717 
LogD (pH = 7.4) 0.4065996  Log P 0.5732813 
Molar Refractivity 74.1717 cm3 Polarizability 23.254168 Å3
Polar Surface Area 65.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.011 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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