3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole

C22H22ClN5O3S — CID 52734146

IUPAC3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCOc1ccc(OCc2nnc(SCc3noc(CC)n3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-3-21-24-19(27-31-21)14-32-22-26-25-20(28(22)16-7-5-15(23)6-8-16)13-30-18-11-9-17(10-12-18)29-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyIBKFHUSMAOYDAC-UHFFFAOYSA-N
MW471.97 g/mol
LogP5.14
Rot. Bonds10

About 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole

3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 52734146) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
PubChem CID52734146
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCOc1ccc(OCc2nnc(SCc3noc(CC)n3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H22ClN5O3S/c1-3-21-24-19(27-31-21)14-32-22-26-25-20(28(22)16-7-5-15(23)6-8-16)13-30-18-11-9-17(10-12-18)29-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyIBKFHUSMAOYDAC-UHFFFAOYSA-N
XLogP5.14
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole
CID 37056760
3-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 52734058
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876144
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 3570957
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole (CID 52734146) is 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole is CCOc1ccc(OCc2nnc(SCc3noc(CC)n3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is IBKFHUSMAOYDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-3-21-24-19(27-31-21)14-32-22-26-25-20(28(22)16-7-5-15(23)6-8-16)13-30-18-11-9-17(10-12-18)29-4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole?
3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole has a molecular weight of 471.97 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 52734146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).