2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

C11H8F3N5O4 — CID 134023076

IUPAC2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H8F3N5O4/c1-23-7-3-2-5(19(21)22)4-6(7)8(20)15-10-16-9(17-18-10)11(12,13)14/h2-4H,1H3,(H2,15,16,17,18,20)
InChIKeyBONKEFGCJRYXQK-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.99
Rot. Bonds4

About 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide

2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 134023076) has the molecular formula C11H8F3N5O4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID134023076
Molecular FormulaC11H8F3N5O4
Molecular Weight331.21 g/mol
Exact Mass331.05
IUPAC Name2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H8F3N5O4/c1-23-7-3-2-5(19(21)22)4-6(7)8(20)15-10-16-9(17-18-10)11(12,13)14/h2-4H,1H3,(H2,15,16,17,18,20)
InChIKeyBONKEFGCJRYXQK-UHFFFAOYSA-N
XLogP1.99
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
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 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide 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 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 134023076) is 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is BONKEFGCJRYXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5O4/c1-23-7-3-2-5(19(21)22)4-6(7)8(20)15-10-16-9(17-18-10)11(12,13)14/h2-4H,1H3,(H2,15,16,17,18,20).
What are the key properties of 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 331.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 134023076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).