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

C12H20N4O2 — CID 118739893

IUPAC2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(C)(c2nncn2C)C1
InChIInChI=1S/C12H20N4O2/c1-12(11-14-13-9-15(11)2)5-4-6-16(8-12)10(17)7-18-3/h9H,4-8H2,1-3H3
InChIKeyQXHPPHXCTSMNBG-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.34
Rot. Bonds3

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

2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 118739893) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID118739893
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(C)(c2nncn2C)C1
InChIInChI=1S/C12H20N4O2/c1-12(11-14-13-9-15(11)2)5-4-6-16(8-12)10(17)7-18-3/h9H,4-8H2,1-3H3
InChIKeyQXHPPHXCTSMNBG-UHFFFAOYSA-N
XLogP0.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 118739893) is 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is COCC(=O)N1CCCC(C)(c2nncn2C)C1.
What is the InChIKey of 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is QXHPPHXCTSMNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(11-14-13-9-15(11)2)5-4-6-16(8-12)10(17)7-18-3/h9H,4-8H2,1-3H3.
What are the key properties of 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 252.32 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-methyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).