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869942-33-6 molecular structure
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2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid

ChemBase ID: 307527
Molecular Formular: C6H8N4O3
Molecular Mass: 184.15272
Monoisotopic Mass: 184.05964014
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

Cite this record

CBID:307527 http://www.chembase.cn/molecule-307527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
IUPAC Traditional name
(5-acetamido-1H-1,2,4-triazol-3-yl)acetic acid
Synonyms
[5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetic acid
CAS Number
869942-33-6
MDL Number
MFCD05133181

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 4016818 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2123082  LogD (pH = 7.4) -4.0868216 
Log P 0.0024759197  Molar Refractivity 44.2243 cm3
Polarizability 15.585198 Å3 Polar Surface Area 107.97 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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