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N-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
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ChemBase ID:
71946
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Molecular Formular:
C11H14ClN5O
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Molecular Mass:
267.71476
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Monoisotopic Mass:
267.08868777
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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
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Cite this record
CBID:71946 http://www.chembase.cn/molecule-71946.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
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IUPAC Traditional name
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N-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
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Synonyms
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N-[5-(2-Aminoethyl)-1H-1,2,4-triazol-3-yl]benzamide hydrochloride
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.313963
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-2.1626098
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LogD (pH = 7.4)
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-1.089389
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Log P
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-0.27390185
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Molar Refractivity
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66.8988 cm3
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Polarizability
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24.010405 Å3
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Polar Surface Area
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96.69 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent