3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C20H27N5O — CID 53192247

IUPAC3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCCC(c2nc(-c3ccncc3)n[nH]2)C1
InChIInChI=1S/C20H27N5O/c26-18(8-7-15-4-1-2-5-15)25-13-3-6-17(14-25)20-22-19(23-24-20)16-9-11-21-12-10-16/h9-12,15,17H,1-8,13-14H2,(H,22,23,24)
InChIKeyKKOHVWMYXPQJBU-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.54
Rot. Bonds5

About 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 53192247) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID53192247
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCCC(c2nc(-c3ccncc3)n[nH]2)C1
InChIInChI=1S/C20H27N5O/c26-18(8-7-15-4-1-2-5-15)25-13-3-6-17(14-25)20-22-19(23-24-20)16-9-11-21-12-10-16/h9-12,15,17H,1-8,13-14H2,(H,22,23,24)
InChIKeyKKOHVWMYXPQJBU-UHFFFAOYSA-N
XLogP3.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 53192247) is 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCCC(c2nc(-c3ccncc3)n[nH]2)C1.
What is the InChIKey of 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KKOHVWMYXPQJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c26-18(8-7-15-4-1-2-5-15)25-13-3-6-17(14-25)20-22-19(23-24-20)16-9-11-21-12-10-16/h9-12,15,17H,1-8,13-14H2,(H,22,23,24).
What are the key properties of 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).