3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one

C20H25N7O — CID 97276548

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one

3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 97276548) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 97276548
• Molecular Formula: C20H25N7O
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.21
• IUPAC Name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
• SMILES: Cc1nc(CCC(=O)N2CCC[C@H](c3nccn3Cc3ccncc3)C2)n[nH]1
• InChI: InChI=1S/C20H25N7O/c1-15-23-18(25-24-15)4-5-19(28)26-11-2-3-17(14-26)20-22-10-12-27(20)13-16-6-8-21-9-7-16/h6-10,12,17H,2-5,11,13-14H2,1H3,(H,23,24,25)/t17-/m0/s1
• InChIKey: LOXAELZRKWSZBT-KRWDZBQOSA-N
• XLogP: 2.09
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one (CID 97276548) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one is Cc1nc(CCC(=O)N2CCC[C@H](c3nccn3Cc3ccncc3)C2)n[nH]1.

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

The InChIKey is LOXAELZRKWSZBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-15-23-18(25-24-15)4-5-19(28)26-11-2-3-17(14-26)20-22-10-12-27(20)13-16-6-8-21-9-7-16/h6-10,12,17H,2-5,11,13-14H2,1H3,(H,23,24,25)/t17-/m0/s1.

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

3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 379.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97276548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).