5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide

C11H10FN5O3 — CID 172615736

IUPAC5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide
SMILESCNC(=O)c1nn(C)nc1-c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H10FN5O3/c1-13-11(18)10-9(14-16(2)15-10)6-4-3-5-7(8(6)12)17(19)20/h3-5H,1-2H3,(H,13,18)
InChIKeyXSRCXABYVVGZTD-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.89
Rot. Bonds3

About 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide

5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide (PubChem CID 172615736) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide
PubChem CID172615736
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Name5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide
SMILESCNC(=O)c1nn(C)nc1-c1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H10FN5O3/c1-13-11(18)10-9(14-16(2)15-10)6-4-3-5-7(8(6)12)17(19)20/h3-5H,1-2H3,(H,13,18)
InChIKeyXSRCXABYVVGZTD-UHFFFAOYSA-N
XLogP0.89
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.89
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'}

Analyze 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide?
The IUPAC name of 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide (CID 172615736) is 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide.
What is the SMILES notation for 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide?
The canonical SMILES for 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide is CNC(=O)c1nn(C)nc1-c1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide?
The InChIKey is XSRCXABYVVGZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c1-13-11(18)10-9(14-16(2)15-10)6-4-3-5-7(8(6)12)17(19)20/h3-5H,1-2H3,(H,13,18).
What are the key properties of 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide?
5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide has a molecular weight of 279.23 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-nitrophenyl)-N,2-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 172615736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).