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

C20H19BrN6O2 — CID 164935942

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

3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide (PubChem CID 164935942) has the molecular formula C20H19BrN6O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
• PubChem CID: 164935942
• Molecular Formula: C20H19BrN6O2
• Molecular Weight: 455.32 g/mol
• Exact Mass: 454.08
• IUPAC Name: 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1cc(Br)cc(C(=O)N[C@@H](C)c2ncnn2-c2ccc(C#N)cn2)c1
• InChI: InChI=1S/C20H19BrN6O2/c1-12(2)29-17-7-15(6-16(21)8-17)20(28)26-13(3)19-24-11-25-27(19)18-5-4-14(9-22)10-23-18/h4-8,10-13H,1-3H3,(H,26,28)/t13-/m0/s1
• InChIKey: ZIAGUFMBQCCQTR-ZDUSSCGKSA-N
• XLogP: 3.57
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.32
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide (CID 164935942) is 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide.

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

The canonical SMILES for 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide is CC(C)Oc1cc(Br)cc(C(=O)N[C@@H](C)c2ncnn2-c2ccc(C#N)cn2)c1.

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

The InChIKey is ZIAGUFMBQCCQTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19BrN6O2/c1-12(2)29-17-7-15(6-16(21)8-17)20(28)26-13(3)19-24-11-25-27(19)18-5-4-14(9-22)10-23-18/h4-8,10-13H,1-3H3,(H,26,28)/t13-/m0/s1.

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

3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide has a molecular weight of 455.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-propan-2-yloxybenzamide is sourced from PubChem (CID 164935942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).