1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H24ClN3O3S — CID 16505040

IUPAC1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-32-16-15-30-25(17-33-24-10-6-5-9-22(24)19-7-3-2-4-8-19)28-29-26(30)34-18-23(31)20-11-13-21(27)14-12-20/h2-14H,15-18H2,1H3
InChIKeyLRIKNMWXPNELTB-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.80
Rot. Bonds11

About 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16505040) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16505040
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-32-16-15-30-25(17-33-24-10-6-5-9-22(24)19-7-3-2-4-8-19)28-29-26(30)34-18-23(31)20-11-13-21(27)14-12-20/h2-14H,15-18H2,1H3
InChIKeyLRIKNMWXPNELTB-UHFFFAOYSA-N
XLogP5.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41454216
2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16505010
(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2613669
2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592304
5-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 43034058
4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole
CID 24573482
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
3-(furan-2-yl)-5-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 55550830
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 47093813
2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3214898

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16505040) is 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LRIKNMWXPNELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-32-16-15-30-25(17-33-24-10-6-5-9-22(24)19-7-3-2-4-8-19)28-29-26(30)34-18-23(31)20-11-13-21(27)14-12-20/h2-14H,15-18H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 494.02 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16505040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).