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436092-90-9 molecular structure
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2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

ChemBase ID: 14634
Molecular Formular: C13H13N7O2
Molecular Mass: 299.28802
Monoisotopic Mass: 299.11307269
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)N)nn(nn1)CC(=O)Nc1cc(on1)C
Canonical SMILES:
O=C(Nc1noc(c1)C)Cn1nnc(n1)c1ccc(cc1)N
InChI:
InChI=1S/C13H13N7O2/c1-8-6-11(18-22-8)15-12(21)7-20-17-13(16-19-20)9-2-4-10(14)5-3-9/h2-6H,7,14H2,1H3,(H,15,18,21)
InChIKey:
KWRKZOVHYGIXIE-UHFFFAOYSA-N

Cite this record

CBID:14634 http://www.chembase.cn/molecule-14634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
IUPAC Traditional name
2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
Synonyms
2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CAS Number
436092-90-9
MDL Number
MFCD03434458
PubChem SID
160977941
PubChem CID
858292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 858292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.965956  H Acceptors
H Donor LogD (pH = 5.5) 1.6674831 
LogD (pH = 7.4) 1.6678139  Log P 1.6679335 
Molar Refractivity 104.6037 cm3 Polarizability 29.09576 Å3
Polar Surface Area 124.75 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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