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2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
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ChemBase ID:
307527
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Molecular Formular:
C6H8N4O3
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Molecular Mass:
184.15272
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Monoisotopic Mass:
184.05964014
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SMILES and InChIs
SMILES:
n1c(NC(=O)C)[nH]nc1CC(=O)O
Canonical SMILES:
OC(=O)Cc1n[nH]c(n1)NC(=O)C
InChI:
InChI=1S/C6H8N4O3/c1-3(11)7-6-8-4(9-10-6)2-5(12)13/h2H2,1H3,(H,12,13)(H2,7,8,9,10,11)
InChIKey:
JLZNHGWFLBIENS-UHFFFAOYSA-N
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Cite this record
CBID:307527 http://www.chembase.cn/molecule-307527.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
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IUPAC Traditional name
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(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
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Synonyms
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[5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.2123082
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LogD (pH = 7.4)
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-4.0868216
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Log P
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0.0024759197
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Molar Refractivity
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44.2243 cm3
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Polarizability
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15.585198 Å3
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Polar Surface Area
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107.97 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent