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

C23H22N4O4 — CID 46263842

IUPAC[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C23H22N4O4/c1-15-7-4-5-8-17(15)22(28)27-23(25-21(26-27)19-9-6-12-31-19)24-14-16-10-11-18(29-2)20(13-16)30-3/h4-13H,14H2,1-3H3,(H,24,25,26)
InChIKeyXYXFZRWCBYSMOT-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.16
Rot. Bonds7

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

[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (PubChem CID 46263842) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
PubChem CID46263842
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2C)cc1OC
InChIInChI=1S/C23H22N4O4/c1-15-7-4-5-8-17(15)22(28)27-23(25-21(26-27)19-9-6-12-31-19)24-14-16-10-11-18(29-2)20(13-16)30-3/h4-13H,14H2,1-3H3,(H,24,25,26)
InChIKeyXYXFZRWCBYSMOT-UHFFFAOYSA-N
XLogP4.16
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.16
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
2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 46263824
[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 46263880
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612672
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone
CID 22002498
(2-chlorophenyl)-[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 4637248
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 22002364
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one
CID 139995043
7-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 15524323

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone (CID 46263842) is [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is COc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2C)cc1OC.
What is the InChIKey of [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
The InChIKey is XYXFZRWCBYSMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-7-4-5-8-17(15)22(28)27-23(25-21(26-27)19-9-6-12-31-19)24-14-16-10-11-18(29-2)20(13-16)30-3/h4-13H,14H2,1-3H3,(H,24,25,26).
What are the key properties of [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone?
[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone has a molecular weight of 418.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 46263842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).