5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide

C16H12FN5O3 — CID 154751509

IUPAC5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide
SMILESCc1nncn1-c1cccc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12FN5O3/c1-10-20-18-9-21(10)13-4-2-3-12(8-13)19-16(23)14-7-11(17)5-6-15(14)22(24)25/h2-9H,1H3,(H,19,23)
InChIKeyFOCBCUCCLTZRJU-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.88
Rot. Bonds4

About 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide

5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide (PubChem CID 154751509) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide
PubChem CID154751509
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC Name5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide
SMILESCc1nncn1-c1cccc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H12FN5O3/c1-10-20-18-9-21(10)13-4-2-3-12(8-13)19-16(23)14-7-11(17)5-6-15(14)22(24)25/h2-9H,1H3,(H,19,23)
InChIKeyFOCBCUCCLTZRJU-UHFFFAOYSA-N
XLogP2.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.88
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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Related Compounds

5-fluoro-N-(3-iodophenyl)-2-nitrobenzamide
CID 60875450
5-methylsulfanyl-2-nitro-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 34551806
5-fluoro-N-(5-methyl-3-pyridinyl)-2-nitrobenzamide
CID 103738999
2,4-dimethyl-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 75395351
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
5-fluoro-N-(2-methyl-3-pyridinyl)-2-nitrobenzamide
CID 79041873
5-fluoro-N-(3-methyl-4-pyridinyl)-2-nitrobenzamide
CID 63671875
5-fluoro-2-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 60877332
N-(2,3-difluorophenyl)-5-fluoro-2-nitrobenzamide
CID 51971054
N-(3-chloro-5-fluorophenyl)-5-fluoro-2-nitrobenzamide
CID 103774980
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
CID 60877333

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide (CID 154751509) is 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide is Cc1nncn1-c1cccc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide?
The InChIKey is FOCBCUCCLTZRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c1-10-20-18-9-21(10)13-4-2-3-12(8-13)19-16(23)14-7-11(17)5-6-15(14)22(24)25/h2-9H,1H3,(H,19,23).
What are the key properties of 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide?
5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide has a molecular weight of 341.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 154751509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).