5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one

C10H18N4O — CID 135726761

IUPAC5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nn(C)c(=O)[nH]1
InChIInChI=1S/C10H18N4O/c1-7-5-4-6-8(2)14(7)9-11-10(15)13(3)12-9/h7-8H,4-6H2,1-3H3,(H,11,12,15)/t7-,8+
InChIKeyHBWXYJICFFLQRZ-OCAPTIKFSA-N
MW210.28 g/mol
LogP0.88
Rot. Bonds1

About 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135726761) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135726761
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nn(C)c(=O)[nH]1
InChIInChI=1S/C10H18N4O/c1-7-5-4-6-8(2)14(7)9-11-10(15)13(3)12-9/h7-8H,4-6H2,1-3H3,(H,11,12,15)/t7-,8+
InChIKeyHBWXYJICFFLQRZ-OCAPTIKFSA-N
XLogP0.88
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one (CID 135726761) is 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one is C[C@@H]1CCC[C@H](C)N1c1nn(C)c(=O)[nH]1.
What is the InChIKey of 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is HBWXYJICFFLQRZ-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H18N4O/c1-7-5-4-6-8(2)14(7)9-11-10(15)13(3)12-9/h7-8H,4-6H2,1-3H3,(H,11,12,15)/t7-,8+.
What are the key properties of 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 210.28 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135726761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).