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

C12H13N5O4 — CID 81436112

IUPAC2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCC(O)c1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H13N5O4/c1-8(18)11-6-16(15-14-11)7-12(19)13-9-2-4-10(5-3-9)17(20)21/h2-6,8,18H,7H2,1H3,(H,13,19)
InChIKeyPAUYSZMCYIABHN-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.88
Rot. Bonds5

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

2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 81436112) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID81436112
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCC(O)c1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H13N5O4/c1-8(18)11-6-16(15-14-11)7-12(19)13-9-2-4-10(5-3-9)17(20)21/h2-6,8,18H,7H2,1H3,(H,13,19)
InChIKeyPAUYSZMCYIABHN-UHFFFAOYSA-N
XLogP0.88
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.88
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-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 80735511
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate
CID 81443796
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
N-(2-ethyl-6-methylphenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 80735512
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutyl)acetamide
CID 80744115
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
2-[4-(1-aminopropyl)triazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 106227465
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 80742702
N-(4-bromo-2-chlorophenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 81444684

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide (CID 81436112) is 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide is CC(O)c1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is PAUYSZMCYIABHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-8(18)11-6-16(15-14-11)7-12(19)13-9-2-4-10(5-3-9)17(20)21/h2-6,8,18H,7H2,1H3,(H,13,19).
What are the key properties of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 291.27 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 81436112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).