2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C26H22N6OS2 — CID 16536264

About 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 16536264) has the molecular formula C26H22N6OS2 and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 16536264
• Molecular Formula: C26H22N6OS2
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.13
• IUPAC Name: 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1ccccc1-n1c(SC(C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccncc1
• InChI: InChI=1S/C26H22N6OS2/c1-17-8-6-7-11-22(17)32-23(20-12-14-27-15-13-20)30-31-26(32)35-18(2)24(33)29-25-28-21(16-34-25)19-9-4-3-5-10-19/h3-16,18H,1-2H3,(H,28,29,33)
• InChIKey: RNGQGBWIRNALJO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 16536264) is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is Cc1ccccc1-n1c(SC(C)C(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccncc1.

What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is RNGQGBWIRNALJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6OS2/c1-17-8-6-7-11-22(17)32-23(20-12-14-27-15-13-20)30-31-26(32)35-18(2)24(33)29-25-28-21(16-34-25)19-9-4-3-5-10-19/h3-16,18H,1-2H3,(H,28,29,33).

What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 498.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 16536264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).