1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C18H17ClN6O2S — CID 78864864

About 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 78864864) has the molecular formula C18H17ClN6O2S and a molecular weight of 416.89 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 78864864
• Molecular Formula: C18H17ClN6O2S
• Molecular Weight: 416.89 g/mol
• Exact Mass: 416.08
• IUPAC Name: 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1nc(C(=O)N2CCCC2C(=O)Nc2nccs2)nn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C18H17ClN6O2S/c1-11-21-15(23-25(11)13-6-4-12(19)5-7-13)17(27)24-9-2-3-14(24)16(26)22-18-20-8-10-28-18/h4-8,10,14H,2-3,9H2,1H3,(H,20,22,26)
• InChIKey: OQDJYNQYBMBLMK-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.89
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 78864864) is 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1nc(C(=O)N2CCCC2C(=O)Nc2nccs2)nn1-c1ccc(Cl)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is OQDJYNQYBMBLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2S/c1-11-21-15(23-25(11)13-6-4-12(19)5-7-13)17(27)24-9-2-3-14(24)16(26)22-18-20-8-10-28-18/h4-8,10,14H,2-3,9H2,1H3,(H,20,22,26).

What are the key properties of 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?

1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 78864864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).