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

C13H22N4 — CID 50973592

IUPAC(2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1Cc1nc(C2CC2)n[nH]1
InChIInChI=1S/C13H22N4/c1-9-4-3-5-10(2)17(9)8-12-14-13(16-15-12)11-6-7-11/h9-11H,3-8H2,1-2H3,(H,14,15,16)/t9-,10+
InChIKeyMLJAIENIBZIRBF-AOOOYVTPSA-N
MW234.35 g/mol
LogP2.44
Rot. Bonds3

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

(2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine (PubChem CID 50973592) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine.

Molecular Properties

Compound Name(2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine
PubChem CID50973592
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1Cc1nc(C2CC2)n[nH]1
InChIInChI=1S/C13H22N4/c1-9-4-3-5-10(2)17(9)8-12-14-13(16-15-12)11-6-7-11/h9-11H,3-8H2,1-2H3,(H,14,15,16)/t9-,10+
InChIKeyMLJAIENIBZIRBF-AOOOYVTPSA-N
XLogP2.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine?
The IUPAC name of (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine (CID 50973592) is (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine.
What is the SMILES notation for (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine?
The canonical SMILES for (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine is C[C@@H]1CCC[C@H](C)N1Cc1nc(C2CC2)n[nH]1.
What is the InChIKey of (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine?
The InChIKey is MLJAIENIBZIRBF-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H22N4/c1-9-4-3-5-10(2)17(9)8-12-14-13(16-15-12)11-6-7-11/h9-11H,3-8H2,1-2H3,(H,14,15,16)/t9-,10+.
What are the key properties of (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine?
(2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine has a molecular weight of 234.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine is sourced from PubChem (CID 50973592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).