3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

C26H22ClN3O5S — CID 171061276

About 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 171061276) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
• PubChem CID: 171061276
• Molecular Formula: C26H22ClN3O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.10
• IUPAC Name: 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
• SMILES: COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2OCCCSc2nnc3c(Cl)cccn23)cc1
• InChI: InChI=1S/C26H22ClN3O5S/c1-32-17-8-6-16(7-9-17)23-24(22(31)19-11-10-18(33-2)15-21(19)35-23)34-13-4-14-36-26-29-28-25-20(27)5-3-12-30(25)26/h3,5-12,15H,4,13-14H2,1-2H3
• InChIKey: BGHUFDIZGVAFBC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 88.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?

The IUPAC name of 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (CID 171061276) is 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?

The canonical SMILES for 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2OCCCSc2nnc3c(Cl)cccn23)cc1.

What is the InChIKey of 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?

The InChIKey is BGHUFDIZGVAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-32-17-8-6-16(7-9-17)23-24(22(31)19-11-10-18(33-2)15-21(19)35-23)34-13-4-14-36-26-29-28-25-20(27)5-3-12-30(25)26/h3,5-12,15H,4,13-14H2,1-2H3.

What are the key properties of 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?

3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 524.00 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 171061276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).