1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

C21H24N4O — CID 99712325

IUPAC1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)CCN2CCC(c3nnc4ccccn34)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-16-5-7-17(8-6-16)19(26)11-15-24-13-9-18(10-14-24)21-23-22-20-4-2-3-12-25(20)21/h2-8,12,18H,9-11,13-15H2,1H3
InChIKeyZYBAMSDFUDTWJM-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.49
Rot. Bonds5

About 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 99712325) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID99712325
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)CCN2CCC(c3nnc4ccccn34)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-16-5-7-17(8-6-16)19(26)11-15-24-13-9-18(10-14-24)21-23-22-20-4-2-3-12-25(20)21/h2-8,12,18H,9-11,13-15H2,1H3
InChIKeyZYBAMSDFUDTWJM-UHFFFAOYSA-N
XLogP3.49
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 99712325) is 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is Cc1ccc(C(=O)CCN2CCC(c3nnc4ccccn34)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is ZYBAMSDFUDTWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16-5-7-17(8-6-16)19(26)11-15-24-13-9-18(10-14-24)21-23-22-20-4-2-3-12-25(20)21/h2-8,12,18H,9-11,13-15H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99712325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).