7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

C16H22N4O — CID 155239512

IUPAC7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILESCCCCC(CC)c1nc2cc(CC)c(C#N)c(=O)n2[nH]1
InChIInChI=1S/C16H22N4O/c1-4-7-8-11(5-2)15-18-14-9-12(6-3)13(10-17)16(21)20(14)19-15/h9,11H,4-8H2,1-3H3,(H,18,19)
InChIKeyOXKLLBLDKPWQRK-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.14
Rot. Bonds6

About 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (PubChem CID 155239512) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
PubChem CID155239512
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile
SMILESCCCCC(CC)c1nc2cc(CC)c(C#N)c(=O)n2[nH]1
InChIInChI=1S/C16H22N4O/c1-4-7-8-11(5-2)15-18-14-9-12(6-3)13(10-17)16(21)20(14)19-15/h9,11H,4-8H2,1-3H3,(H,18,19)
InChIKeyOXKLLBLDKPWQRK-UHFFFAOYSA-N
XLogP3.14
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The IUPAC name of 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile (CID 155239512) is 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile.
What is the SMILES notation for 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The canonical SMILES for 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile is CCCCC(CC)c1nc2cc(CC)c(C#N)c(=O)n2[nH]1.
What is the InChIKey of 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
The InChIKey is OXKLLBLDKPWQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-7-8-11(5-2)15-18-14-9-12(6-3)13(10-17)16(21)20(14)19-15/h9,11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile?
7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-heptan-3-yl-5-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile is sourced from PubChem (CID 155239512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).