5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide

C21H25N5OS — CID 55854731

About 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide

5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide (PubChem CID 55854731) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide
• PubChem CID: 55854731
• Molecular Formula: C21H25N5OS
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.18
• IUPAC Name: 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide
• SMILES: Cc1cccc(-n2nnc(C(=O)NCC(c3cccs3)N3CCCC3)c2C)c1
• InChI: InChI=1S/C21H25N5OS/c1-15-7-5-8-17(13-15)26-16(2)20(23-24-26)21(27)22-14-18(19-9-6-12-28-19)25-10-3-4-11-25/h5-9,12-13,18H,3-4,10-11,14H2,1-2H3,(H,22,27)
• InChIKey: BDUPQGPELRDFHG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide?

The IUPAC name of 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide (CID 55854731) is 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide.

What is the SMILES notation for 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide?

The canonical SMILES for 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)NCC(c3cccs3)N3CCCC3)c2C)c1.

What is the InChIKey of 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide?

The InChIKey is BDUPQGPELRDFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-15-7-5-8-17(13-15)26-16(2)20(23-24-26)21(27)22-14-18(19-9-6-12-28-19)25-10-3-4-11-25/h5-9,12-13,18H,3-4,10-11,14H2,1-2H3,(H,22,27).

What are the key properties of 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide?

5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-1-(3-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 55854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).