2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H28F2N4OS — CID 20692898

About 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 20692898) has the molecular formula C25H28F2N4OS and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 20692898
• Molecular Formula: C25H28F2N4OS
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(SC1CCC(/C=C/c2ccncc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H28F2N4OS/c1-18(33-22-7-4-19(5-8-22)2-3-20-10-12-28-13-11-20)25(32,15-31-17-29-16-30-31)23-9-6-21(26)14-24(23)27/h2-3,6,9-14,16-19,22,32H,4-5,7-8,15H2,1H3/b3-2+
• InChIKey: MMZQZNBDWMZCKP-NSCUHMNNSA-N
• XLogP: 5.23
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 20692898) is 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(SC1CCC(/C=C/c2ccncc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is MMZQZNBDWMZCKP-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H28F2N4OS/c1-18(33-22-7-4-19(5-8-22)2-3-20-10-12-28-13-11-20)25(32,15-31-17-29-16-30-31)23-9-6-21(26)14-24(23)27/h2-3,6,9-14,16-19,22,32H,4-5,7-8,15H2,1H3/b3-2+.

What are the key properties of 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol?

2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 470.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-3-[4-[(E)-2-pyridin-4-ylethenyl]cyclohexyl]sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 20692898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).