3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine

C18H24N8 — CID 97204162

About 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine

3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine (PubChem CID 97204162) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine.

Molecular Properties

• Compound Name: 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine
• PubChem CID: 97204162
• Molecular Formula: C18H24N8
• Molecular Weight: 352.45 g/mol
• Exact Mass: 352.21
• IUPAC Name: 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine
• SMILES: Cc1cnc(C)c(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)n1
• InChI: InChI=1S/C18H24N8/c1-13-9-20-14(2)17(21-13)26-7-4-5-15(10-26)18-23-22-16(24(18)3)11-25-8-6-19-12-25/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: SRAFTKITQSCUKA-HNNXBMFYSA-N
• XLogP: 1.85
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.45
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine?

The IUPAC name of 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine (CID 97204162) is 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine.

What is the SMILES notation for 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine?

The canonical SMILES for 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine is Cc1cnc(C)c(N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)n1.

What is the InChIKey of 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine?

The InChIKey is SRAFTKITQSCUKA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N8/c1-13-9-20-14(2)17(21-13)26-7-4-5-15(10-26)18-23-22-16(24(18)3)11-25-8-6-19-12-25/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3/t15-/m0/s1.

What are the key properties of 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine?

3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine has a molecular weight of 352.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2,5-dimethylpyrazine is sourced from PubChem (CID 97204162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).