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

C26H24N4O2S — CID 71520634

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

4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde (PubChem CID 71520634) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde
• PubChem CID: 71520634
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde
• SMILES: O=Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
• InChI: InChI=1S/C26H24N4O2S/c31-17-19-7-9-20(10-8-19)21-11-13-23(14-12-21)32-18-25-28-29-26(33-24-5-1-2-6-24)30(25)22-4-3-15-27-16-22/h3-4,7-17,24H,1-2,5-6,18H2
• InChIKey: JAMCROPNQCHNKU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde (CID 71520634) is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde.

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

The canonical SMILES for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.

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

The InChIKey is JAMCROPNQCHNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c31-17-19-7-9-20(10-8-19)21-11-13-23(14-12-21)32-18-25-28-29-26(33-24-5-1-2-6-24)30(25)22-4-3-15-27-16-22/h3-4,7-17,24H,1-2,5-6,18H2.

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

4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde has a molecular weight of 456.57 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde is sourced from PubChem (CID 71520634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).