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

C17H12F3N5O4 — CID 9117345

IUPAC4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N5O4/c1-29-15-5-2-10(6-14(15)25(27)28)16(26)23-12-7-11(17(18,19)20)3-4-13(12)24-9-21-8-22-24/h2-9H,1H3,(H,23,26)
InChIKeyDCDJBNKEJDNGQE-UHFFFAOYSA-N
MW407.31 g/mol
LogP3.46
Rot. Bonds5

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

4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 9117345) has the molecular formula C17H12F3N5O4 and a molecular weight of 407.31 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID9117345
Molecular FormulaC17H12F3N5O4
Molecular Weight407.31 g/mol
Exact Mass407.08
IUPAC Name4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12F3N5O4/c1-29-15-5-2-10(6-14(15)25(27)28)16(26)23-12-7-11(17(18,19)20)3-4-13(12)24-9-21-8-22-24/h2-9H,1H3,(H,23,26)
InChIKeyDCDJBNKEJDNGQE-UHFFFAOYSA-N
XLogP3.46
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 9117345) is 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DCDJBNKEJDNGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O4/c1-29-15-5-2-10(6-14(15)25(27)28)16(26)23-12-7-11(17(18,19)20)3-4-13(12)24-9-21-8-22-24/h2-9H,1H3,(H,23,26).
What are the key properties of 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 407.31 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 9117345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).