5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

C14H8F3N5O4 — CID 24981296

IUPAC5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8F3N5O4/c15-14(16,17)8-1-2-10(21-7-18-6-19-21)9(5-8)20-13(23)11-3-4-12(26-11)22(24)25/h1-7H,(H,20,23)
InChIKeyXSQXONUTQFARKT-UHFFFAOYSA-N
MW367.24 g/mol
LogP3.04
Rot. Bonds4

About 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide

5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 24981296) has the molecular formula C14H8F3N5O4 and a molecular weight of 367.24 g/mol. Its IUPAC name is 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID24981296
Molecular FormulaC14H8F3N5O4
Molecular Weight367.24 g/mol
Exact Mass367.05
IUPAC Name5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H8F3N5O4/c15-14(16,17)8-1-2-10(21-7-18-6-19-21)9(5-8)20-13(23)11-3-4-12(26-11)22(24)25/h1-7H,(H,20,23)
InChIKeyXSQXONUTQFARKT-UHFFFAOYSA-N
XLogP3.04
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 53.04
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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Related Compounds

N-[2-methyl-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 145293615
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
2-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 67168193
2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25343018
3-phenylmethoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24685517
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-oxo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1H-quinoline-4-carboxamide
CID 17451589
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281
N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetamide
CID 99800755
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 18099326

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 24981296) is 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is XSQXONUTQFARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O4/c15-14(16,17)8-1-2-10(21-7-18-6-19-21)9(5-8)20-13(23)11-3-4-12(26-11)22(24)25/h1-7H,(H,20,23).
What are the key properties of 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide?
5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 367.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 24981296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).