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

C22H18Cl2N6OS — CID 55419308

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

2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 55419308) has the molecular formula C22H18Cl2N6OS and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
• PubChem CID: 55419308
• Molecular Formula: C22H18Cl2N6OS
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.06
• IUPAC Name: 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
• SMILES: Cc1c(Cl)cccc1-n1c(SC(C)C(=O)Nc2cccnc2Cl)nnc1-c1ccncc1
• InChI: InChI=1S/C22H18Cl2N6OS/c1-13-16(23)5-3-7-18(13)30-20(15-8-11-25-12-9-15)28-29-22(30)32-14(2)21(31)27-17-6-4-10-26-19(17)24/h3-12,14H,1-2H3,(H,27,31)
• InChIKey: ZXBYVDHEMLLWIV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (CID 55419308) is 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.

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

The canonical SMILES for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is Cc1c(Cl)cccc1-n1c(SC(C)C(=O)Nc2cccnc2Cl)nnc1-c1ccncc1.

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

The InChIKey is ZXBYVDHEMLLWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6OS/c1-13-16(23)5-3-7-18(13)30-20(15-8-11-25-12-9-15)28-29-22(30)32-14(2)21(31)27-17-6-4-10-26-19(17)24/h3-12,14H,1-2H3,(H,27,31).

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

2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 485.40 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 55419308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).