2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide

C12H13N5O4 — CID 62399826

IUPAC2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide
SMILESO=C(Cn1cc(CCO)nn1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c18-6-5-9-7-16(15-14-9)8-12(19)13-10-3-1-2-4-11(10)17(20)21/h1-4,7,18H,5-6,8H2,(H,13,19)
InChIKeyZQJHODWNPWBYSJ-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.36
Rot. Bonds6

About 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide

2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 62399826) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide
PubChem CID62399826
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide
SMILESO=C(Cn1cc(CCO)nn1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c18-6-5-9-7-16(15-14-9)8-12(19)13-10-3-1-2-4-11(10)17(20)21/h1-4,7,18H,5-6,8H2,(H,13,19)
InChIKeyZQJHODWNPWBYSJ-UHFFFAOYSA-N
XLogP0.36
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 19516309
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-[[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]triazol-4-yl]methyl]acridine-9-carboxamide
CID 146681054
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
N-(2-acetylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62399987
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 116642054
N-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401150
2-[N-(2-hydroxyethyl)anilino]-N-(2-nitrophenyl)acetamide
CID 110877217
N-(3,5-difluorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62399634
2-[1-[2-(2-methylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461798
2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 115459155
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide (CID 62399826) is 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide is O=C(Cn1cc(CCO)nn1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide?
The InChIKey is ZQJHODWNPWBYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c18-6-5-9-7-16(15-14-9)8-12(19)13-10-3-1-2-4-11(10)17(20)21/h1-4,7,18H,5-6,8H2,(H,13,19).
What are the key properties of 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide?
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 291.27 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 62399826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).