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

C12H20N4O — CID 104968244

IUPAC[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2[C@H](C)CCC[C@@H]2C)n[nH]1
InChIInChI=1S/C12H20N4O/c1-4-10-13-11(15-14-10)12(17)16-8(2)6-5-7-9(16)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)/t8-,9+
InChIKeyNJPCTFKMUKRNKU-DTORHVGOSA-N
MW236.32 g/mol
LogP1.77
Rot. Bonds2

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

[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 104968244) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID104968244
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCc1nc(C(=O)N2[C@H](C)CCC[C@@H]2C)n[nH]1
InChIInChI=1S/C12H20N4O/c1-4-10-13-11(15-14-10)12(17)16-8(2)6-5-7-9(16)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)/t8-,9+
InChIKeyNJPCTFKMUKRNKU-DTORHVGOSA-N
XLogP1.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone (CID 104968244) is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is CCc1nc(C(=O)N2[C@H](C)CCC[C@@H]2C)n[nH]1.
What is the InChIKey of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is NJPCTFKMUKRNKU-DTORHVGOSA-N. The full InChI is InChI=1S/C12H20N4O/c1-4-10-13-11(15-14-10)12(17)16-8(2)6-5-7-9(16)3/h8-9H,4-7H2,1-3H3,(H,13,14,15)/t8-,9+.
What are the key properties of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone?
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 236.32 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 104968244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).