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

C24H27ClN4O3S — CID 2554570

IUPAC2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H27ClN4O3S/c1-31-21-11-6-17(14-22(21)32-2)20(30)16-33-24-27-26-23(15-28-12-4-3-5-13-28)29(24)19-9-7-18(25)8-10-19/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyHWWWQRIELYCUFF-UHFFFAOYSA-N
MW487.03 g/mol
LogP4.90
Rot. Bonds9

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

2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 2554570) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID2554570
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H27ClN4O3S/c1-31-21-11-6-17(14-22(21)32-2)20(30)16-33-24-27-26-23(15-28-12-4-3-5-13-28)29(24)19-9-7-18(25)8-10-19/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyHWWWQRIELYCUFF-UHFFFAOYSA-N
XLogP4.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 2554570) is 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is HWWWQRIELYCUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-31-21-11-6-17(14-22(21)32-2)20(30)16-33-24-27-26-23(15-28-12-4-3-5-13-28)29(24)19-9-7-18(25)8-10-19/h6-11,14H,3-5,12-13,15-16H2,1-2H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?
2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 487.03 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 2554570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).