2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C20H27N5O — CID 53192248

IUPAC2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCCC(c2nc(-c3ccncc3)n[nH]2)C1
InChIInChI=1S/C20H27N5O/c26-18(13-15-5-2-1-3-6-15)25-12-4-7-17(14-25)20-22-19(23-24-20)16-8-10-21-11-9-16/h8-11,15,17H,1-7,12-14H2,(H,22,23,24)
InChIKeyCFSNGJZSVCCTHW-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.54
Rot. Bonds4

About 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 53192248) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID53192248
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCCC(c2nc(-c3ccncc3)n[nH]2)C1
InChIInChI=1S/C20H27N5O/c26-18(13-15-5-2-1-3-6-15)25-12-4-7-17(14-25)20-22-19(23-24-20)16-8-10-21-11-9-16/h8-11,15,17H,1-7,12-14H2,(H,22,23,24)
InChIKeyCFSNGJZSVCCTHW-UHFFFAOYSA-N
XLogP3.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 53192248) is 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCCC(c2nc(-c3ccncc3)n[nH]2)C1.
What is the InChIKey of 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is CFSNGJZSVCCTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c26-18(13-15-5-2-1-3-6-15)25-12-4-7-17(14-25)20-22-19(23-24-20)16-8-10-21-11-9-16/h8-11,15,17H,1-7,12-14H2,(H,22,23,24).
What are the key properties of 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).