4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one

C21H32N6O — CID 95201879

About 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95201879) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 95201879
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one
• SMILES: CCn1c([C@@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)nn(C)c1=O
• InChI: InChI=1S/C21H32N6O/c1-3-27-20(23-24(2)21(27)28)18-7-5-11-26(16-18)19-8-12-25(13-9-19)15-17-6-4-10-22-14-17/h4,6,10,14,18-19H,3,5,7-9,11-13,15-16H2,1-2H3/t18-/m1/s1
• InChIKey: DCQLCBAMXPOOCO-GOSISDBHSA-N
• XLogP: 1.84
• TPSA: 59.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one (CID 95201879) is 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)nn(C)c1=O.

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

The InChIKey is DCQLCBAMXPOOCO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N6O/c1-3-27-20(23-24(2)21(27)28)18-7-5-11-26(16-18)19-8-12-25(13-9-19)15-17-6-4-10-22-14-17/h4,6,10,14,18-19H,3,5,7-9,11-13,15-16H2,1-2H3/t18-/m1/s1.

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

4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 384.53 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-methyl-5-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95201879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).