4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

C22H24ClN3O3S — CID 24619603

IUPAC4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCOc1ccc(OCc2nnc(SCC3CCCO3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-2-27-18-9-11-19(12-10-18)29-14-21-24-25-22(30-15-20-4-3-13-28-20)26(21)17-7-5-16(23)6-8-17/h5-12,20H,2-4,13-15H2,1H3
InChIKeyUMDSWLNMCSIJIE-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.17
Rot. Bonds9

About 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole

4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 24619603) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID24619603
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCOc1ccc(OCc2nnc(SCC3CCCO3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-2-27-18-9-11-19(12-10-18)29-14-21-24-25-22(30-15-20-4-3-13-28-20)26(21)17-7-5-16(23)6-8-17/h5-12,20H,2-4,13-15H2,1H3
InChIKeyUMDSWLNMCSIJIE-UHFFFAOYSA-N
XLogP5.17
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
4-(4-ethoxyphenyl)-3-(4-methylphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 2039668
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
3-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 52734146
5-chloro-4-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]thiadiazole
CID 37056760
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-[2-(1,2,4-triazol-1-yl)ethylsulfanyl]-1,2,4-triazole
CID 52876144
3-(4-ethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 7821490
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 98418700

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole (CID 24619603) is 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is CCOc1ccc(OCc2nnc(SCC3CCCO3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is UMDSWLNMCSIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-2-27-18-9-11-19(12-10-18)29-14-21-24-25-22(30-15-20-4-3-13-28-20)26(21)17-7-5-16(23)6-8-17/h5-12,20H,2-4,13-15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 445.97 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 24619603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).