3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide

C26H24N6O2S — CID 60518372

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide (PubChem CID 60518372) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide
• PubChem CID: 60518372
• Molecular Formula: C26H24N6O2S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.17
• IUPAC Name: 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1
• InChI: InChI=1S/C26H24N6O2S/c1-17-4-3-14-31-16-22(28-24(17)31)18-5-9-20(10-6-18)27-23(33)13-15-32-25(29-30-26(32)35)19-7-11-21(34-2)12-8-19/h3-12,14,16H,13,15H2,1-2H3,(H,27,33)(H,30,35)
• InChIKey: ZXIPOTMCPTXQEL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide?

The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide (CID 60518372) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide.

What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide?

The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1.

What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide?

The InChIKey is ZXIPOTMCPTXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-17-4-3-14-31-16-22(28-24(17)31)18-5-9-20(10-6-18)27-23(33)13-15-32-25(29-30-26(32)35)19-7-11-21(34-2)12-8-19/h3-12,14,16H,13,15H2,1-2H3,(H,27,33)(H,30,35).

What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide?

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide has a molecular weight of 484.59 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide is sourced from PubChem (CID 60518372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).