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

C29H27N3O3S — CID 3380296

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

4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 3380296) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• PubChem CID: 3380296
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
• SMILES: COc1ccccc1-c1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1-c1ccccc1
• InChI: InChI=1S/C29H27N3O3S/c1-18(2)23-16-24-20(15-27(33)35-26(24)14-19(23)3)17-36-29-31-30-28(22-12-8-9-13-25(22)34-4)32(29)21-10-6-5-7-11-21/h5-16,18H,17H2,1-4H3
• InChIKey: SKGJLZSUBVRVBJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?

The IUPAC name of 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 3380296) is 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

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

The canonical SMILES for 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is COc1ccccc1-c1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1-c1ccccc1.

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

The InChIKey is SKGJLZSUBVRVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-18(2)23-16-24-20(15-27(33)35-26(24)14-19(23)3)17-36-29-31-30-28(22-12-8-9-13-25(22)34-4)32(29)21-10-6-5-7-11-21/h5-16,18H,17H2,1-4H3.

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

4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 497.62 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 3380296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).