2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C26H27N5OS — CID 46826382

About 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 46826382) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 46826382
• Molecular Formula: C26H27N5OS
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)c2C)cc1C
• InChI: InChI=1S/C26H27N5OS/c1-16-7-8-22(12-17(16)2)30-18(3)13-23(19(30)4)24(32)15-33-26-29-28-25(31(26)21-9-10-21)20-6-5-11-27-14-20/h5-8,11-14,21H,9-10,15H2,1-4H3
• InChIKey: NORNWCIHEBETPN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 65.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 46826382) is 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4cccnc4)n3C3CC3)c2C)cc1C.

What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is NORNWCIHEBETPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-16-7-8-22(12-17(16)2)30-18(3)13-23(19(30)4)24(32)15-33-26-29-28-25(31(26)21-9-10-21)20-6-5-11-27-14-20/h5-8,11-14,21H,9-10,15H2,1-4H3.

What are the key properties of 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 457.60 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 46826382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).