3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide

C21H22N6O — CID 126434405

About 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide

3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide (PubChem CID 126434405) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide.

Molecular Properties

• Compound Name: 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
• PubChem CID: 126434405
• Molecular Formula: C21H22N6O
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.19
• IUPAC Name: 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
• SMILES: CC(C)C[C@@H](NC(=O)c1cccc(-c2ncccc2C#N)c1)c1ncnn1C
• InChI: InChI=1S/C21H22N6O/c1-14(2)10-18(20-24-13-25-27(20)3)26-21(28)16-7-4-6-15(11-16)19-17(12-22)8-5-9-23-19/h4-9,11,13-14,18H,10H2,1-3H3,(H,26,28)/t18-/m1/s1
• InChIKey: PKBYJTDHHDXHFE-GOSISDBHSA-N
• XLogP: 3.27
• TPSA: 96.49 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	374.45
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?

The IUPAC name of 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide (CID 126434405) is 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide.

What is the SMILES notation for 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?

The canonical SMILES for 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide is CC(C)C[C@@H](NC(=O)c1cccc(-c2ncccc2C#N)c1)c1ncnn1C.

What is the InChIKey of 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?

The InChIKey is PKBYJTDHHDXHFE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14(2)10-18(20-24-13-25-27(20)3)26-21(28)16-7-4-6-15(11-16)19-17(12-22)8-5-9-23-19/h4-9,11,13-14,18H,10H2,1-3H3,(H,26,28)/t18-/m1/s1.

What are the key properties of 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide?

3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide has a molecular weight of 374.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyano-2-pyridinyl)-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide is sourced from PubChem (CID 126434405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).