1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C25H23F2N5OS — CID 23987124

About 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 23987124) has the molecular formula C25H23F2N5OS and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 23987124
• Molecular Formula: C25H23F2N5OS
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cn1cnnc1SCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
• InChI: InChI=1S/C25H23F2N5OS/c1-31-15-28-29-25(31)34-14-22(33)32-24(17-7-11-20(27)12-8-17)21-4-2-3-18(23(21)30-32)13-16-5-9-19(26)10-6-16/h5-13,15,21,24H,2-4,14H2,1H3
• InChIKey: OKRZBZMSOPAIGV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 23987124) is 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.

What is the InChIKey of 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is OKRZBZMSOPAIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5OS/c1-31-15-28-29-25(31)34-14-22(33)32-24(17-7-11-20(27)12-8-17)21-4-2-3-18(23(21)30-32)13-16-5-9-19(26)10-6-16/h5-13,15,21,24H,2-4,14H2,1H3.

What are the key properties of 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 479.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 23987124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).