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

C22H21N5O4 — CID 3535512

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3cccnc3)nc2NCc2ccco2)cc1OC
InChIInChI=1S/C22H21N5O4/c1-29-18-8-7-15(11-19(18)30-2)12-20(28)27-22(24-14-17-6-4-10-31-17)25-21(26-27)16-5-3-9-23-13-16/h3-11,13H,12,14H2,1-2H3,(H,24,25,26)
InChIKeySJBPODTZROWRNW-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.45
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (PubChem CID 3535512) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
PubChem CID3535512
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3cccnc3)nc2NCc2ccco2)cc1OC
InChIInChI=1S/C22H21N5O4/c1-29-18-8-7-15(11-19(18)30-2)12-20(28)27-22(24-14-17-6-4-10-31-17)25-21(26-27)16-5-3-9-23-13-16/h3-11,13H,12,14H2,1-2H3,(H,24,25,26)
InChIKeySJBPODTZROWRNW-UHFFFAOYSA-N
XLogP3.45
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone (CID 3535512) is 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is COc1ccc(CC(=O)n2nc(-c3cccnc3)nc2NCc2ccco2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is SJBPODTZROWRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-29-18-8-7-15(11-19(18)30-2)12-20(28)27-22(24-14-17-6-4-10-31-17)25-21(26-27)16-5-3-9-23-13-16/h3-11,13H,12,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 419.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 3535512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).