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

C24H27FN4O3S — CID 2462869

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H27FN4O3S/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
InChIKeyIYQMICLRWVIDGD-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.38
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2462869) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2462869
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C24H27FN4O3S/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
InChIKeyIYQMICLRWVIDGD-UHFFFAOYSA-N
XLogP4.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2462869) is 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IYQMICLRWVIDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/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 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 470.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2462869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).