2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide

C20H26ClN7OS — CID 78810177

About 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide

2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide (PubChem CID 78810177) has the molecular formula C20H26ClN7OS and a molecular weight of 448.00 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide
• PubChem CID: 78810177
• Molecular Formula: C20H26ClN7OS
• Molecular Weight: 448.00 g/mol
• Exact Mass: 447.16
• IUPAC Name: 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)c2nn(-c3cccc(Cl)c3)nc2C)n1CC(C)C
• InChI: InChI=1S/C20H26ClN7OS/c1-13(2)12-27-17(23-24-20(27)30-4)9-6-10-22-19(29)18-14(3)25-28(26-18)16-8-5-7-15(21)11-16/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,22,29)
• InChIKey: QEXPYMARQMGPBZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.00
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide (CID 78810177) is 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide.

What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide?

The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide is CSc1nnc(CCCNC(=O)c2nn(-c3cccc(Cl)c3)nc2C)n1CC(C)C.

What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide?

The InChIKey is QEXPYMARQMGPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7OS/c1-13(2)12-27-17(23-24-20(27)30-4)9-6-10-22-19(29)18-14(3)25-28(26-18)16-8-5-7-15(21)11-16/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,22,29).

What are the key properties of 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide?

2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide has a molecular weight of 448.00 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-5-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]triazole-4-carboxamide is sourced from PubChem (CID 78810177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).