7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C25H20N4O3S — CID 31158184

About 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 31158184) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

• Compound Name: 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
• PubChem CID: 31158184
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
• SMILES: Cc1ccccc1-n1c(SCc2cc(=O)oc3c(C)c(O)ccc23)nnc1-c1cccnc1
• InChI: InChI=1S/C25H20N4O3S/c1-15-6-3-4-8-20(15)29-24(17-7-5-11-26-13-17)27-28-25(29)33-14-18-12-22(31)32-23-16(2)21(30)10-9-19(18)23/h3-13,30H,14H2,1-2H3
• InChIKey: RWVZKIUILXJUFO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 94.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The IUPAC name of 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 31158184) is 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

What is the SMILES notation for 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The canonical SMILES for 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1ccccc1-n1c(SCc2cc(=O)oc3c(C)c(O)ccc23)nnc1-c1cccnc1.

What is the InChIKey of 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

The InChIKey is RWVZKIUILXJUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-15-6-3-4-8-20(15)29-24(17-7-5-11-26-13-17)27-28-25(29)33-14-18-12-22(31)32-23-16(2)21(30)10-9-19(18)23/h3-13,30H,14H2,1-2H3.

What are the key properties of 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?

7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 456.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-8-methyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 31158184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).