3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one

C10H16N4O — CID 114500242

IUPAC3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
SMILESCC1CN(Cc2ncnn2C)CCC1=O
InChIInChI=1S/C10H16N4O/c1-8-5-14(4-3-9(8)15)6-10-11-7-12-13(10)2/h7-8H,3-6H2,1-2H3
InChIKeyKWIKMSFBBWSMRG-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.23
Rot. Bonds2

About 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one

3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one (PubChem CID 114500242) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
PubChem CID114500242
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one
SMILESCC1CN(Cc2ncnn2C)CCC1=O
InChIInChI=1S/C10H16N4O/c1-8-5-14(4-3-9(8)15)6-10-11-7-12-13(10)2/h7-8H,3-6H2,1-2H3
InChIKeyKWIKMSFBBWSMRG-UHFFFAOYSA-N
XLogP0.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one?
The IUPAC name of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one (CID 114500242) is 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one is CC1CN(Cc2ncnn2C)CCC1=O.
What is the InChIKey of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one?
The InChIKey is KWIKMSFBBWSMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-8-5-14(4-3-9(8)15)6-10-11-7-12-13(10)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one?
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one has a molecular weight of 208.26 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-one is sourced from PubChem (CID 114500242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).