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

C22H23ClN4O3S2 — CID 16644108

IUPAC1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-26-21(24-25-22(26)31-15-20(28)16-8-10-18(23)11-9-16)17-6-5-7-19(14-17)32(29,30)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyXVXBPTBGWXKDJD-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.29
Rot. Bonds7

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

1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16644108) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16644108
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC Name1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H23ClN4O3S2/c1-26-21(24-25-22(26)31-15-20(28)16-8-10-18(23)11-9-16)17-6-5-7-19(14-17)32(29,30)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyXVXBPTBGWXKDJD-UHFFFAOYSA-N
XLogP4.29
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16644108) is 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XVXBPTBGWXKDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c1-26-21(24-25-22(26)31-15-20(28)16-8-10-18(23)11-9-16)17-6-5-7-19(14-17)32(29,30)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13,15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 491.04 g/mol, XLogP of 4.29, 7 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-methyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16644108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).