[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone

C22H18FN5O2 — CID 4560258

IUPAC[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3ccccn3)n2)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-18-11-7-16(8-12-18)20-26-22(25-14-15-5-9-17(23)10-6-15)28(27-20)21(29)19-4-2-3-13-24-19/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyQSXCTFJNBATLRU-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.79
Rot. Bonds6

About [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone

[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone (PubChem CID 4560258) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
PubChem CID4560258
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3ccccn3)n2)cc1
InChIInChI=1S/C22H18FN5O2/c1-30-18-11-7-16(8-12-18)20-26-22(25-14-15-5-9-17(23)10-6-15)28(27-20)21(29)19-4-2-3-13-24-19/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyQSXCTFJNBATLRU-UHFFFAOYSA-N
XLogP3.79
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone
CID 3513394
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 5125641
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 22332266
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-4-yl-1,2,4-triazol-1-yl]methanone
CID 142770542
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 4041763
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone (CID 4560258) is [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone is COc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)c3ccccn3)n2)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
The InChIKey is QSXCTFJNBATLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-30-18-11-7-16(8-12-18)20-26-22(25-14-15-5-9-17(23)10-6-15)28(27-20)21(29)19-4-2-3-13-24-19/h2-13H,14H2,1H3,(H,25,26,27).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone has a molecular weight of 403.42 g/mol, XLogP of 3.79, 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-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 4560258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).