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

C28H28N4O2S — CID 71521240

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

1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone (PubChem CID 71521240) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone
• PubChem CID: 71521240
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1
• InChI: InChI=1S/C28H28N4O2S/c1-19-16-24(13-14-26(19)22-11-9-21(10-12-22)20(2)33)34-18-27-30-31-28(35-25-7-3-4-8-25)32(27)23-6-5-15-29-17-23/h5-6,9-17,25H,3-4,7-8,18H2,1-2H3
• InChIKey: XASLGWVCKWTIDZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone (CID 71521240) is 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone.

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

The canonical SMILES for 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2C)cc1.

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

The InChIKey is XASLGWVCKWTIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-19-16-24(13-14-26(19)22-11-9-21(10-12-22)20(2)33)34-18-27-30-31-28(35-25-7-3-4-8-25)32(27)23-6-5-15-29-17-23/h5-6,9-17,25H,3-4,7-8,18H2,1-2H3.

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

1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone has a molecular weight of 484.63 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone is sourced from PubChem (CID 71521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).