1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone

C12H19N5O3 — CID 9420296

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C12H19N5O3/c1-8-4-9(2)6-15(5-8)11(18)7-16-10(3)13-12(14-16)17(19)20/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyAOECCNKKDVRQBM-RKDXNWHRSA-N
MW281.32 g/mol
LogP1.00
Rot. Bonds3

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 9420296) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID9420296
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C12H19N5O3/c1-8-4-9(2)6-15(5-8)11(18)7-16-10(3)13-12(14-16)17(19)20/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyAOECCNKKDVRQBM-RKDXNWHRSA-N
XLogP1.00
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone (CID 9420296) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone is Cc1nc([N+](=O)[O-])nn1CC(=O)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is AOECCNKKDVRQBM-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8-4-9(2)6-15(5-8)11(18)7-16-10(3)13-12(14-16)17(19)20/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 281.32 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 9420296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).