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

C18H27N7O — CID 46991323

IUPAC1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCCC(Cn2cc(C3CCCCC3)nn2)C1
InChIInChI=1S/C18H27N7O/c26-18(12-25-14-19-13-20-25)23-8-4-5-15(9-23)10-24-11-17(21-22-24)16-6-2-1-3-7-16/h11,13-16H,1-10,12H2
InChIKeyJMXMZEFQXBYNEB-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.86
Rot. Bonds5

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

1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 46991323) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID46991323
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)N1CCCC(Cn2cc(C3CCCCC3)nn2)C1
InChIInChI=1S/C18H27N7O/c26-18(12-25-14-19-13-20-25)23-8-4-5-15(9-23)10-24-11-17(21-22-24)16-6-2-1-3-7-16/h11,13-16H,1-10,12H2
InChIKeyJMXMZEFQXBYNEB-UHFFFAOYSA-N
XLogP1.86
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 46991323) is 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)N1CCCC(Cn2cc(C3CCCCC3)nn2)C1.
What is the InChIKey of 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is JMXMZEFQXBYNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c26-18(12-25-14-19-13-20-25)23-8-4-5-15(9-23)10-24-11-17(21-22-24)16-6-2-1-3-7-16/h11,13-16H,1-10,12H2.
What are the key properties of 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 357.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 46991323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).