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

C24H20ClN3O2S — CID 3140112

IUPAC2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-30-21-12-10-18(11-13-21)22(29)16-31-24-27-26-23(14-17-6-3-2-4-7-17)28(24)20-9-5-8-19(25)15-20/h2-13,15H,14,16H2,1H3
InChIKeyOMVDYFGJDCSILL-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.50
Rot. Bonds8

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

2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 3140112) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID3140112
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClN3O2S/c1-30-21-12-10-18(11-13-21)22(29)16-31-24-27-26-23(14-17-6-3-2-4-7-17)28(24)20-9-5-8-19(25)15-20/h2-13,15H,14,16H2,1H3
InChIKeyOMVDYFGJDCSILL-UHFFFAOYSA-N
XLogP5.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1156444
N'-[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 1164130
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749
4-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methoxy]benzonitrile
CID 651579
N'-[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 1156445

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 3140112) is 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is OMVDYFGJDCSILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-30-21-12-10-18(11-13-21)22(29)16-31-24-27-26-23(14-17-6-3-2-4-7-17)28(24)20-9-5-8-19(25)15-20/h2-13,15H,14,16H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 449.96 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 3140112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).