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5097-82-5 molecular structure
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1-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

ChemBase ID: 250316
Molecular Formular: C7H6N4O
Molecular Mass: 162.14874
Monoisotopic Mass: 162.05416083
SMILES and InChIs

SMILES:
n1(c(=O)[nH]nn1)c1ccccc1
Canonical SMILES:
O=c1[nH]nnn1c1ccccc1
InChI:
InChI=1S/C7H6N4O/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)
InChIKey:
FYYACQQSYSDVJB-UHFFFAOYSA-N

Cite this record

CBID:250316 http://www.chembase.cn/molecule-250316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
IUPAC Traditional name
1-phenyl-4H-1,2,3,4-tetrazol-5-one
Synonyms
1-phenyl-1,4-dihydro-5H-tetrazol-5-one
CAS Number
5097-82-5
MDL Number
MFCD01838361
PubChem SID
164306226
PubChem CID
142846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14590 external link Add to cart Please log in.
Data Source Data ID
PubChem 142846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.738761  H Acceptors
H Donor LogD (pH = 5.5) 2.3771925 
LogD (pH = 7.4) 2.375379  Log P 2.3772156 
Molar Refractivity 45.6453 cm3 Polarizability 15.506645 Å3
Polar Surface Area 57.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
179 - 181°C expand Show data source
Hydrophobicity(logP)
0.866 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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