3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H18BrN7O — CID 164936065

About 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide

3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 164936065) has the molecular formula C21H18BrN7O and a molecular weight of 464.33 g/mol. Its IUPAC name is 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 164936065
• Molecular Formula: C21H18BrN7O
• Molecular Weight: 464.33 g/mol
• Exact Mass: 463.08
• IUPAC Name: 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(C)c1nc([C@H](C)NC(=O)c2cc(Br)cc(C#N)c2)n(-c2ccc(C#N)cn2)n1
• InChI: InChI=1S/C21H18BrN7O/c1-12(2)19-27-20(29(28-19)18-5-4-14(9-23)11-25-18)13(3)26-21(30)16-6-15(10-24)7-17(22)8-16/h4-8,11-13H,1-3H3,(H,26,30)/t13-/m0/s1
• InChIKey: WGSHYBTXROXOHG-ZDUSSCGKSA-N
• XLogP: 3.78
• TPSA: 120.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.33
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 164936065) is 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(C)c1nc([C@H](C)NC(=O)c2cc(Br)cc(C#N)c2)n(-c2ccc(C#N)cn2)n1.

What is the InChIKey of 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is WGSHYBTXROXOHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18BrN7O/c1-12(2)19-27-20(29(28-19)18-5-4-14(9-23)11-25-18)13(3)26-21(30)16-6-15(10-24)7-17(22)8-16/h4-8,11-13H,1-3H3,(H,26,30)/t13-/m0/s1.

What are the key properties of 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide?

3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 464.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-cyano-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 164936065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).