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13980-76-2 molecular structure
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1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol

ChemBase ID: 115371
Molecular Formular: C8H8N4OS
Molecular Mass: 208.24032
Monoisotopic Mass: 208.0418819
SMILES and InChIs

SMILES:
n1(c(nnn1)S)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)n1nnnc1S
InChI:
InChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
InChIKey:
UFALKIBIWOKBDL-UHFFFAOYSA-N

Cite this record

CBID:115371 http://www.chembase.cn/molecule-115371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol
IUPAC Traditional name
1-(4-methoxyphenyl)-1,2,3,4-tetrazole-5-thiol
Synonyms
1-(4-methoxyphenyl)-1H-tetrazole-5-thiol
1-(4-methoxyphenyl)-1H-1,2,3,4-tetrazole-5-thiol
CAS Number
13980-76-2
MDL Number
MFCD01321180
PubChem SID
162100477
PubChem CID
695766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 695766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3117924  H Acceptors
H Donor LogD (pH = 5.5) 1.6240594 
LogD (pH = 7.4) 1.3025836  Log P 1.6304561 
Molar Refractivity 56.9392 cm3 Polarizability 21.255371 Å3
Polar Surface Area 52.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.125 expand Show data source
Hydrophobicity(logP)
1.969 expand Show data source
Purity
95% expand Show data source
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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