4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

C29H28N4O3S — CID 4243094

About 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 4243094) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• PubChem CID: 4243094
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• SMILES: CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)c(C(C)C)cc34)nnc2-c2cccnc2)cc1
• InChI: InChI=1S/C29H28N4O3S/c1-5-35-23-10-8-22(9-11-23)33-28(20-7-6-12-30-16-20)31-32-29(33)37-17-21-14-27(34)36-26-13-19(4)24(18(2)3)15-25(21)26/h6-16,18H,5,17H2,1-4H3
• InChIKey: FRDWIPDSSDOPCL-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 83.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
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 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 4243094) is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is CCOc1ccc(-n2c(SCc3cc(=O)oc4cc(C)c(C(C)C)cc34)nnc2-c2cccnc2)cc1.

What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The InChIKey is FRDWIPDSSDOPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-5-35-23-10-8-22(9-11-23)33-28(20-7-6-12-30-16-20)31-32-29(33)37-17-21-14-27(34)36-26-13-19(4)24(18(2)3)15-25(21)26/h6-16,18H,5,17H2,1-4H3.

What are the key properties of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 512.64 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 4243094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).