2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C25H26FN3O3S — CID 42654897

IUPAC2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nnc(-c3cccc(F)c3)n1C1CCCCC1)C2
InChIInChI=1S/C25H26FN3O3S/c1-31-20-12-16-13-22(23(30)19(16)14-21(20)32-2)33-25-28-27-24(15-7-6-8-17(26)11-15)29(25)18-9-4-3-5-10-18/h6-8,11-12,14,18,22H,3-5,9-10,13H2,1-2H3
InChIKeyLTYPREDBQXPJOC-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.51
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 42654897) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID42654897
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nnc(-c3cccc(F)c3)n1C1CCCCC1)C2
InChIInChI=1S/C25H26FN3O3S/c1-31-20-12-16-13-22(23(30)19(16)14-21(20)32-2)33-25-28-27-24(15-7-6-8-17(26)11-15)29(25)18-9-4-3-5-10-18/h6-8,11-12,14,18,22H,3-5,9-10,13H2,1-2H3
InChIKeyLTYPREDBQXPJOC-UHFFFAOYSA-N
XLogP5.51
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 42654897) is 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(Sc1nnc(-c3cccc(F)c3)n1C1CCCCC1)C2.
What is the InChIKey of 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is LTYPREDBQXPJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-31-20-12-16-13-22(23(30)19(16)14-21(20)32-2)33-25-28-27-24(15-7-6-8-17(26)11-15)29(25)18-9-4-3-5-10-18/h6-8,11-12,14,18,22H,3-5,9-10,13H2,1-2H3.
What are the key properties of 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 42654897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).