2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C24H20ClN3O2S — CID 2083146

IUPAC2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20ClN3O2S/c25-20-11-13-21(14-12-20)30-16-23-26-27-24(28(23)15-18-7-3-1-4-8-18)31-17-22(29)19-9-5-2-6-10-19/h1-14H,15-17H2
InChIKeyIXVCGAJITPXAPP-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.53
Rot. Bonds9

About 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2083146) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2083146
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H20ClN3O2S/c25-20-11-13-21(14-12-20)30-16-23-26-27-24(28(23)15-18-7-3-1-4-8-18)31-17-22(29)19-9-5-2-6-10-19/h1-14H,15-17H2
InChIKeyIXVCGAJITPXAPP-UHFFFAOYSA-N
XLogP5.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 1163427
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
3-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 5205783
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1300452
3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154870
3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
CID 52942928

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2083146) is 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is IXVCGAJITPXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c25-20-11-13-21(14-12-20)30-16-23-26-27-24(28(23)15-18-7-3-1-4-8-18)31-17-22(29)19-9-5-2-6-10-19/h1-14H,15-17H2.
What are the key properties of 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 449.96 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2083146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).