2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide

C10H9N5O3 — CID 814692

IUPAC2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nn1cnnc1
InChIInChI=1S/C10H9N5O3/c16-10(13-14-6-11-12-7-14)5-8-1-3-9(4-2-8)15(17)18/h1-4,6-7H,5H2,(H,13,16)
InChIKeyJMBNLSGYSNJPLW-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.50
Rot. Bonds4

About 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide

2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide (PubChem CID 814692) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide
PubChem CID814692
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nn1cnnc1
InChIInChI=1S/C10H9N5O3/c16-10(13-14-6-11-12-7-14)5-8-1-3-9(4-2-8)15(17)18/h1-4,6-7H,5H2,(H,13,16)
InChIKeyJMBNLSGYSNJPLW-UHFFFAOYSA-N
XLogP0.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide (CID 814692) is 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nn1cnnc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is JMBNLSGYSNJPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c16-10(13-14-6-11-12-7-14)5-8-1-3-9(4-2-8)15(17)18/h1-4,6-7H,5H2,(H,13,16).
What are the key properties of 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide?
2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 247.21 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 814692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).