N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C27H23N5O3S — CID 2465256

About N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 2465256) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
• PubChem CID: 2465256
• Molecular Formula: C27H23N5O3S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.15
• IUPAC Name: N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
• SMILES: CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1
• InChI: InChI=1S/C27H23N5O3S/c1-16-6-9-23(17(2)11-16)32-26(19-5-4-10-28-14-19)30-31-27(32)36-15-20-12-25(34)35-24-13-21(29-18(3)33)7-8-22(20)24/h4-14H,15H2,1-3H3,(H,29,33)
• InChIKey: JVWQGUZYJQUFLY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.30
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 N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

The IUPAC name of N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 2465256) is N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

What is the SMILES notation for N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

The canonical SMILES for N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1.

What is the InChIKey of N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

The InChIKey is JVWQGUZYJQUFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-16-6-9-23(17(2)11-16)32-26(19-5-4-10-28-14-19)30-31-27(32)36-15-20-12-25(34)35-24-13-21(29-18(3)33)7-8-22(20)24/h4-14H,15H2,1-3H3,(H,29,33).

What are the key properties of N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?

N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 497.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 2465256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).