2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol

C24H23F2N7O2S — CID 146179465

About 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol

2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol (PubChem CID 146179465) has the molecular formula C24H23F2N7O2S and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol
• PubChem CID: 146179465
• Molecular Formula: C24H23F2N7O2S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol
• SMILES: OCCn1cc(-c2cc(F)c(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)nn1
• InChI: InChI=1S/C24H23F2N7O2S/c25-19-12-22(20(26)11-18(19)21-14-32(9-10-34)31-28-21)35-15-23-29-30-24(36-17-6-2-1-3-7-17)33(23)16-5-4-8-27-13-16/h2,4-6,8,11-14,17,34H,1,3,7,9-10,15H2
• InChIKey: HPYQCYIHULDOFN-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol (CID 146179465) is 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol is OCCn1cc(-c2cc(F)c(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)nn1.

What is the InChIKey of 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol?

The InChIKey is HPYQCYIHULDOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2S/c25-19-12-22(20(26)11-18(19)21-14-32(9-10-34)31-28-21)35-15-23-29-30-24(36-17-6-2-1-3-7-17)33(23)16-5-4-8-27-13-16/h2,4-6,8,11-14,17,34H,1,3,7,9-10,15H2.

What are the key properties of 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol?

2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol has a molecular weight of 511.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2,5-difluorophenyl]triazol-1-yl]ethanol is sourced from PubChem (CID 146179465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).