3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

C16H21N5O3 — CID 157012051

About 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 157012051) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
• PubChem CID: 157012051
• Molecular Formula: C16H21N5O3
• Molecular Weight: 331.38 g/mol
• Exact Mass: 331.16
• IUPAC Name: 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
• SMILES: Cc1ccc(C2(O)CCN(C(=O)CCc3n[nH]c(=O)[nH]3)CC2)nc1
• InChI: InChI=1S/C16H21N5O3/c1-11-2-3-12(17-10-11)16(24)6-8-21(9-7-16)14(22)5-4-13-18-15(23)20-19-13/h2-3,10,24H,4-9H2,1H3,(H2,18,19,20,23)
• InChIKey: QKMRIAVRJBOZOY-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.38
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?

The IUPAC name of 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 157012051) is 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?

The canonical SMILES for 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(C2(O)CCN(C(=O)CCc3n[nH]c(=O)[nH]3)CC2)nc1.

What is the InChIKey of 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?

The InChIKey is QKMRIAVRJBOZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-2-3-12(17-10-11)16(24)6-8-21(9-7-16)14(22)5-4-13-18-15(23)20-19-13/h2-3,10,24H,4-9H2,1H3,(H2,18,19,20,23).

What are the key properties of 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?

3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 331.38 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 157012051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).