3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C15H21N5O — CID 167797148

IUPAC3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(CN2CCCC(c3n[nH]c(=O)[nH]3)C2)c(C)n1
InChIInChI=1S/C15H21N5O/c1-10-5-6-12(11(2)16-10)8-20-7-3-4-13(9-20)14-17-15(21)19-18-14/h5-6,13H,3-4,7-9H2,1-2H3,(H2,17,18,19,21)
InChIKeyBUPOJDZOKPHOOR-UHFFFAOYSA-N
MW287.37 g/mol
LogP1.49
Rot. Bonds3

About 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 167797148) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID167797148
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(CN2CCCC(c3n[nH]c(=O)[nH]3)C2)c(C)n1
InChIInChI=1S/C15H21N5O/c1-10-5-6-12(11(2)16-10)8-20-7-3-4-13(9-20)14-17-15(21)19-18-14/h5-6,13H,3-4,7-9H2,1-2H3,(H2,17,18,19,21)
InChIKeyBUPOJDZOKPHOOR-UHFFFAOYSA-N
XLogP1.49
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 167797148) is 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(CN2CCCC(c3n[nH]c(=O)[nH]3)C2)c(C)n1.
What is the InChIKey of 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BUPOJDZOKPHOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-10-5-6-12(11(2)16-10)8-20-7-3-4-13(9-20)14-17-15(21)19-18-14/h5-6,13H,3-4,7-9H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 287.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 167797148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).