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

C24H22N4O4S — CID 2038592

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3cc(OC)ccc3OC)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H22N4O4S/c1-30-18-8-6-17(7-9-18)28-23(16-5-4-12-25-14-16)26-27-24(28)33-15-21(29)20-13-19(31-2)10-11-22(20)32-3/h4-14H,15H2,1-3H3
InChIKeyFMDYRDSXWDUYJG-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.33
Rot. Bonds9

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

1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2038592) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2038592
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(SCC(=O)c3cc(OC)ccc3OC)nnc2-c2cccnc2)cc1
InChIInChI=1S/C24H22N4O4S/c1-30-18-8-6-17(7-9-18)28-23(16-5-4-12-25-14-16)26-27-24(28)33-15-21(29)20-13-19(31-2)10-11-22(20)32-3/h4-14H,15H2,1-3H3
InChIKeyFMDYRDSXWDUYJG-UHFFFAOYSA-N
XLogP4.33
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30761000
1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3144783
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2045890
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4002174
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23742359
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 648827
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2086419
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2038592) is 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3cc(OC)ccc3OC)nnc2-c2cccnc2)cc1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FMDYRDSXWDUYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-30-18-8-6-17(7-9-18)28-23(16-5-4-12-25-14-16)26-27-24(28)33-15-21(29)20-13-19(31-2)10-11-22(20)32-3/h4-14H,15H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 462.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2038592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).