5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

C20H20N6O2S — CID 42941837

IUPAC5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOc1ccc(-n2c(SC(C)c3nc(C)no3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H20N6O2S/c1-4-27-17-7-5-16(6-8-17)26-18(15-9-11-21-12-10-15)23-24-20(26)29-13(2)19-22-14(3)25-28-19/h5-13H,4H2,1-3H3
InChIKeyXOJSFZPEVGVZTD-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.27
Rot. Bonds7

About 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 42941837) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID42941837
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOc1ccc(-n2c(SC(C)c3nc(C)no3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H20N6O2S/c1-4-27-17-7-5-16(6-8-17)26-18(15-9-11-21-12-10-15)23-24-20(26)29-13(2)19-22-14(3)25-28-19/h5-13H,4H2,1-3H3
InChIKeyXOJSFZPEVGVZTD-UHFFFAOYSA-N
XLogP4.27
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[1-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 43047137
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55530401
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972
5-[1-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 55848157
4-[4-(4-ethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 2193992
5-[1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567660
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25343180
4-[2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 112783975
4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571636
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112783969

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 42941837) is 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is CCOc1ccc(-n2c(SC(C)c3nc(C)no3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is XOJSFZPEVGVZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-4-27-17-7-5-16(6-8-17)26-18(15-9-11-21-12-10-15)23-24-20(26)29-13(2)19-22-14(3)25-28-19/h5-13H,4H2,1-3H3.
What are the key properties of 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 408.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 42941837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).