3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile

C20H21N5 — CID 57459475

IUPAC3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILESCCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIInChI=1S/C20H21N5/c1-2-19-22-23-20-17(14-21)18(10-13-25(19)20)24-11-8-16(9-12-24)15-6-4-3-5-7-15/h3-7,10,13,16H,2,8-9,11-12H2,1H3
InChIKeyKEMFLKMZDSDQKO-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.55
Rot. Bonds3

About 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile

3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (PubChem CID 57459475) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
PubChem CID57459475
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
SMILESCCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12
InChIInChI=1S/C20H21N5/c1-2-19-22-23-20-17(14-21)18(10-13-25(19)20)24-11-8-16(9-12-24)15-6-4-3-5-7-15/h3-7,10,13,16H,2,8-9,11-12H2,1H3
InChIKeyKEMFLKMZDSDQKO-UHFFFAOYSA-N
XLogP3.55
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The IUPAC name of 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile (CID 57459475) is 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile.
What is the SMILES notation for 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The canonical SMILES for 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is CCc1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12.
What is the InChIKey of 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
The InChIKey is KEMFLKMZDSDQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-2-19-22-23-20-17(14-21)18(10-13-25(19)20)24-11-8-16(9-12-24)15-6-4-3-5-7-15/h3-7,10,13,16H,2,8-9,11-12H2,1H3.
What are the key properties of 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile?
3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile is sourced from PubChem (CID 57459475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).