3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C29H28BrF2N3O2S — CID 139781552

About 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139781552) has the molecular formula C29H28BrF2N3O2S and a molecular weight of 600.53 g/mol. Its IUPAC name is 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 139781552
• Molecular Formula: C29H28BrF2N3O2S
• Molecular Weight: 600.53 g/mol
• Exact Mass: 599.11
• IUPAC Name: 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(SC1CCC(C=Cc2ccc3cc(Br)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C29H28BrF2N3O2S/c1-19(29(36,16-35-18-33-17-34-35)27-11-7-24(31)14-28(27)32)38-26-10-9-25(37-15-26)8-3-20-2-4-22-13-23(30)6-5-21(22)12-20/h2-8,11-14,17-19,25-26,36H,9-10,15-16H2,1H3
• InChIKey: QOBSUUNEPDHQLE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.53
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139781552) is 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(SC1CCC(C=Cc2ccc3cc(Br)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is QOBSUUNEPDHQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrF2N3O2S/c1-19(29(36,16-35-18-33-17-34-35)27-11-7-24(31)14-28(27)32)38-26-10-9-25(37-15-26)8-3-20-2-4-22-13-23(30)6-5-21(22)12-20/h2-8,11-14,17-19,25-26,36H,9-10,15-16H2,1H3.

What are the key properties of 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 600.53 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(6-bromonaphthalen-2-yl)ethenyl]oxan-3-yl]sulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139781552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).