2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C24H23N5O3S — CID 2042377

IUPAC2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H23N5O3S/c1-3-32-19-10-8-18(9-11-19)29-23(17-12-14-25-15-13-17)27-28-24(29)33-16-22(30)26-20-6-4-5-7-21(20)31-2/h4-15H,3,16H2,1-2H3,(H,26,30)
InChIKeyBZIWNXLVNASFKL-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.47
Rot. Bonds9

About 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2042377) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID2042377
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H23N5O3S/c1-3-32-19-10-8-18(9-11-19)29-23(17-12-14-25-15-13-17)27-28-24(29)33-16-22(30)26-20-6-4-5-7-21(20)31-2/h4-15H,3,16H2,1-2H3,(H,26,30)
InChIKeyBZIWNXLVNASFKL-UHFFFAOYSA-N
XLogP4.47
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4276020
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2042341
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3152918
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
N-(3-chloro-2-methylphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3818678
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081389
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
2-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2360296
2-[[2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3167702
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 2042377) is 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is BZIWNXLVNASFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-3-32-19-10-8-18(9-11-19)29-23(17-12-14-25-15-13-17)27-28-24(29)33-16-22(30)26-20-6-4-5-7-21(20)31-2/h4-15H,3,16H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 461.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2042377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).