1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone

C27H26N4O2S — CID 71521036

About 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone

1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone (PubChem CID 71521036) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
• PubChem CID: 71521036
• Molecular Formula: C27H26N4O2S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.18
• IUPAC Name: 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)c1
• InChI: InChI=1S/C27H26N4O2S/c1-19(32)21-6-4-7-22(16-21)20-11-13-24(14-12-20)33-18-26-29-30-27(34-25-9-2-3-10-25)31(26)23-8-5-15-28-17-23/h4-8,11-17,25H,2-3,9-10,18H2,1H3
• InChIKey: VMDDTDMUYKQNPO-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?

The IUPAC name of 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone (CID 71521036) is 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)c1.

What is the InChIKey of 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?

The InChIKey is VMDDTDMUYKQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-19(32)21-6-4-7-22(16-21)20-11-13-24(14-12-20)33-18-26-29-30-27(34-25-9-2-3-10-25)31(26)23-8-5-15-28-17-23/h4-8,11-17,25H,2-3,9-10,18H2,1H3.

What are the key properties of 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?

1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone has a molecular weight of 470.60 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone is sourced from PubChem (CID 71521036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).