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tert-butyl N-[2-(3-benzamido-1H-1,2,4-triazol-5-yl)ethyl]carbamate
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ChemBase ID:
71945
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Molecular Formular:
C16H21N5O3
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Molecular Mass:
331.36964
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Monoisotopic Mass:
331.16443956
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SMILES and InChIs
SMILES:
[nH]1c(nc(n1)NC(=O)c1ccccc1)CCNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(c1ccccc1)Nc1nc([nH]n1)CCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)17-10-9-12-18-14(21-20-12)19-13(22)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)
InChIKey:
DVIBQAUMRXIHGP-UHFFFAOYSA-N
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Cite this record
CBID:71945 http://www.chembase.cn/molecule-71945.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl N-[2-(3-benzamido-1H-1,2,4-triazol-5-yl)ethyl]carbamate
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IUPAC Traditional name
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tert-butyl N-[2-(5-benzamido-2H-1,2,4-triazol-3-yl)ethyl]carbamate
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Synonyms
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tert-Butyl {2-[3-(benzoylamino)-1H-1,2,4-triazol-5-yl]ethyl}carbamate
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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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8.058254
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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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2.2884753
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LogD (pH = 7.4)
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2.2072294
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Log P
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2.2896261
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Molar Refractivity
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91.7718 cm3
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Polarizability
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33.7078 Å3
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Polar Surface Area
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109.0 Å2
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Rotatable Bonds
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7
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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