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162103802 molecular structure
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N-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride

ChemBase ID: 71946
Molecular Formular: C11H14ClN5O
Molecular Mass: 267.71476
Monoisotopic Mass: 267.08868777
SMILES and InChIs

SMILES:
[nH]1c(nc(n1)NC(=O)c1ccccc1)CCN.Cl
Canonical SMILES:
NCCc1[nH]nc(n1)NC(=O)c1ccccc1.Cl
InChI:
InChI=1S/C11H13N5O.ClH/c12-7-6-9-13-11(16-15-9)14-10(17)8-4-2-1-3-5-8;/h1-5H,6-7,12H2,(H2,13,14,15,16,17);1H
InChIKey:
IPIPONIBOPJLDE-UHFFFAOYSA-N

Cite this record

CBID:71946 http://www.chembase.cn/molecule-71946.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
IUPAC Traditional name
N-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
Synonyms
N-[5-(2-Aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
PubChem SID
162103802
PubChem CID
71299912

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 71299912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.313963  H Acceptors
H Donor LogD (pH = 5.5) -2.1626098 
LogD (pH = 7.4) -1.089389  Log P -0.27390185 
Molar Refractivity 66.8988 cm3 Polarizability 24.010405 Å3
Polar Surface Area 96.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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