2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone

C23H21FN4O4 — CID 46263824

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccco3)nc2NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21FN4O4/c1-30-18-10-7-16(12-20(18)31-2)13-21(29)28-23(25-14-15-5-8-17(24)9-6-15)26-22(27-28)19-4-3-11-32-19/h3-12H,13-14H2,1-2H3,(H,25,26,27)
InChIKeyNNKFTUQEFSSELJ-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.19
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 46263824) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
PubChem CID46263824
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccco3)nc2NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21FN4O4/c1-30-18-10-7-16(12-20(18)31-2)13-21(29)28-23(25-14-15-5-8-17(24)9-6-15)26-22(27-28)19-4-3-11-32-19/h3-12H,13-14H2,1-2H3,(H,25,26,27)
InChIKeyNNKFTUQEFSSELJ-UHFFFAOYSA-N
XLogP4.19
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 5238780
[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 46263842
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
(4-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612669
2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 3535512
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one
CID 139995029
(3-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612702
1-[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-naphthalen-2-yloxyethanone
CID 46263894
[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 46263880
1-[5-[(3-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-2-phenylethanone
CID 23612749
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone (CID 46263824) is 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone is COc1ccc(CC(=O)n2nc(-c3ccco3)nc2NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is NNKFTUQEFSSELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-30-18-10-7-16(12-20(18)31-2)13-21(29)28-23(25-14-15-5-8-17(24)9-6-15)26-22(27-28)19-4-3-11-32-19/h3-12H,13-14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 436.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 46263824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).