1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

C26H24ClN3O3S — CID 55410396

IUPAC1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-18(31)20-7-13-24(14-8-20)33-16-23(32)17-34-26-29-28-25(15-19-5-3-2-4-6-19)30(26)22-11-9-21(27)10-12-22/h2-14,23,32H,15-17H2,1H3
InChIKeyLSSFAWVOUOXHPY-UHFFFAOYSA-N
MW494.02 g/mol
LogP5.25
Rot. Bonds10

About 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 55410396) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID55410396
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC Name1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClN3O3S/c1-18(31)20-7-13-24(14-8-20)33-16-23(32)17-34-26-29-28-25(15-19-5-3-2-4-6-19)30(26)22-11-9-21(27)10-12-22/h2-14,23,32H,15-17H2,1H3
InChIKeyLSSFAWVOUOXHPY-UHFFFAOYSA-N
XLogP5.25
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
N-(4-acetylphenyl)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42981283
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 3140112
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 16513942
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16513920
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
4-[3-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 43038908
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24577240

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (CID 55410396) is 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is LSSFAWVOUOXHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c1-18(31)20-7-13-24(14-8-20)33-16-23(32)17-34-26-29-28-25(15-19-5-3-2-4-6-19)30(26)22-11-9-21(27)10-12-22/h2-14,23,32H,15-17H2,1H3.
What are the key properties of 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 494.02 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 55410396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).