(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone

C17H17BrN6O2 — CID 99757434

About (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone

(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 99757434) has the molecular formula C17H17BrN6O2 and a molecular weight of 417.27 g/mol. Its IUPAC name is (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
• PubChem CID: 99757434
• Molecular Formula: C17H17BrN6O2
• Molecular Weight: 417.27 g/mol
• Exact Mass: 416.06
• IUPAC Name: (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
• SMILES: Cc1nc(-c2cn([C@H]3CCCN(C(=O)c4cccc(Br)c4)C3)nn2)no1
• InChI: InChI=1S/C17H17BrN6O2/c1-11-19-16(21-26-11)15-10-24(22-20-15)14-6-3-7-23(9-14)17(25)12-4-2-5-13(18)8-12/h2,4-5,8,10,14H,3,6-7,9H2,1H3/t14-/m0/s1
• InChIKey: ICOCNHCGHUMMAZ-AWEZNQCLSA-N
• XLogP: 2.88
• TPSA: 89.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.27
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 99757434) is (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone is Cc1nc(-c2cn([C@H]3CCCN(C(=O)c4cccc(Br)c4)C3)nn2)no1.

What is the InChIKey of (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?

The InChIKey is ICOCNHCGHUMMAZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17BrN6O2/c1-11-19-16(21-26-11)15-10-24(22-20-15)14-6-3-7-23(9-14)17(25)12-4-2-5-13(18)8-12/h2,4-5,8,10,14H,3,6-7,9H2,1H3/t14-/m0/s1.

What are the key properties of (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone?

(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 417.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 99757434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).