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

C25H24N4O4S — CID 1387570

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H24N4O4S/c1-4-33-20-10-8-19(9-11-20)29-24(18-6-5-13-26-15-18)27-28-25(29)34-16-21(30)17-7-12-22(31-2)23(14-17)32-3/h5-15H,4,16H2,1-3H3
InChIKeyDOHADFNTVADBNL-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.72
Rot. Bonds10

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

1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1387570) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1387570
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H24N4O4S/c1-4-33-20-10-8-19(9-11-20)29-24(18-6-5-13-26-15-18)27-28-25(29)34-16-21(30)17-7-12-22(31-2)23(14-17)32-3/h5-15H,4,16H2,1-3H3
InChIKeyDOHADFNTVADBNL-UHFFFAOYSA-N
XLogP4.72
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1387570) is 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCOc1ccc(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DOHADFNTVADBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-4-33-20-10-8-19(9-11-20)29-24(18-6-5-13-26-15-18)27-28-25(29)34-16-21(30)17-7-12-22(31-2)23(14-17)32-3/h5-15H,4,16H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 476.56 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1387570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).