N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C22H21N7O — CID 166579476

About N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 166579476) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• PubChem CID: 166579476
• Molecular Formula: C22H21N7O
• Molecular Weight: 399.46 g/mol
• Exact Mass: 399.18
• IUPAC Name: N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• SMILES: Cc1ncccc1CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
• InChI: InChI=1S/C22H21N7O/c1-15-18(5-3-9-24-15)13-26-22(30)17-4-2-6-19(12-17)25-14-20-27-21(29-28-20)16-7-10-23-11-8-16/h2-12,25H,13-14H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: MFAMRXHHWGHORX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.46
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The IUPAC name of N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 166579476) is N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

What is the SMILES notation for N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The canonical SMILES for N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is Cc1ncccc1CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.

What is the InChIKey of N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The InChIKey is MFAMRXHHWGHORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-15-18(5-3-9-24-15)13-26-22(30)17-4-2-6-19(12-17)25-14-20-27-21(29-28-20)16-7-10-23-11-8-16/h2-12,25H,13-14H2,1H3,(H,26,30)(H,27,28,29).

What are the key properties of N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 399.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 166579476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).