[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C20H21FN6O — CID 50929272

IUPAC[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3n[nH]nc3Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN6O/c1-14-6-8-15(9-7-14)26-10-12-27(13-11-26)20(28)18-19(24-25-23-18)22-17-5-3-2-4-16(17)21/h2-9H,10-13H2,1H3,(H2,22,23,24,25)
InChIKeyLWFBVXIGAAABQM-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.96
Rot. Bonds4

About [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 50929272) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID50929272
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3n[nH]nc3Nc3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN6O/c1-14-6-8-15(9-7-14)26-10-12-27(13-11-26)20(28)18-19(24-25-23-18)22-17-5-3-2-4-16(17)21/h2-9H,10-13H2,1H3,(H2,22,23,24,25)
InChIKeyLWFBVXIGAAABQM-UHFFFAOYSA-N
XLogP2.96
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 50929310
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
[5-(2-fluoroanilino)pyrazin-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109286388
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 42591846
[2-(2-fluoroanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309529
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112737
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
[2-(2-fluoroanilino)-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 78814549
4-(4-acetylpiperazin-1-yl)-N-[6-(2-fluoroanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
CID 155208906
4-(4-methylphenyl)-N-(2,4,6-trifluorophenyl)piperazine-1-carboxamide
CID 70949261
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 46920414

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 50929272) is [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3n[nH]nc3Nc3ccccc3F)CC2)cc1.
What is the InChIKey of [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is LWFBVXIGAAABQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-14-6-8-15(9-7-14)26-10-12-27(13-11-26)20(28)18-19(24-25-23-18)22-17-5-3-2-4-16(17)21/h2-9H,10-13H2,1H3,(H2,22,23,24,25).
What are the key properties of [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 380.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoroanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50929272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).