[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

C22H16FN5O3 — CID 2212212

IUPAC[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H16FN5O3/c23-18-10-6-15(7-11-18)14-24-22-25-20(16-4-2-1-3-5-16)26-27(22)21(29)17-8-12-19(13-9-17)28(30)31/h1-13H,14H2,(H,24,25,26)
InChIKeyJQLDJDANXLWMET-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.29
Rot. Bonds6

About [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 2212212) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID2212212
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H16FN5O3/c23-18-10-6-15(7-11-18)14-24-22-25-20(16-4-2-1-3-5-16)26-27(22)21(29)17-8-12-19(13-9-17)28(30)31/h1-13H,14H2,(H,24,25,26)
InChIKeyJQLDJDANXLWMET-UHFFFAOYSA-N
XLogP4.29
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.29
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 [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (CID 2212212) is [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)n1nc(-c2ccccc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is JQLDJDANXLWMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c23-18-10-6-15(7-11-18)14-24-22-25-20(16-4-2-1-3-5-16)26-27(22)21(29)17-8-12-19(13-9-17)28(30)31/h1-13H,14H2,(H,24,25,26).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 417.40 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2212212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).