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436092-97-6 molecular structure
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2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-tert-butylacetamide

ChemBase ID: 14638
Molecular Formular: C13H18N6O
Molecular Mass: 274.32162
Monoisotopic Mass: 274.15420923
SMILES and InChIs

SMILES:
C(NC(=O)Cn1nc(nn1)c1ccc(cc1)N)(C)(C)C
Canonical SMILES:
O=C(NC(C)(C)C)Cn1nnc(n1)c1ccc(cc1)N
InChI:
InChI=1S/C13H18N6O/c1-13(2,3)15-11(20)8-19-17-12(16-18-19)9-4-6-10(14)7-5-9/h4-7H,8,14H2,1-3H3,(H,15,20)
InChIKey:
LKXQNPJYUKURCT-UHFFFAOYSA-N

Cite this record

CBID:14638 http://www.chembase.cn/molecule-14638.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-tert-butylacetamide
IUPAC Traditional name
2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-N-tert-butylacetamide
Synonyms
2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-N-tert-butyl-acetamide
CAS Number
436092-97-6
MDL Number
MFCD04035214
PubChem SID
160977945
PubChem CID
1132852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
012174 external link Add to cart Please log in.
Data Source Data ID
PubChem 1132852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.006569  H Acceptors
H Donor LogD (pH = 5.5) 1.2901142 
LogD (pH = 7.4) 1.2905573  Log P 1.2905629 
Molar Refractivity 99.9457 cm3 Polarizability 29.060436 Å3
Polar Surface Area 98.72 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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