4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile

C16H19N5 — CID 119124034

IUPAC4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
SMILESCCc1nc2n(n1)CC(NCc1ccc(C#N)cc1)CC2
InChIInChI=1S/C16H19N5/c1-2-15-19-16-8-7-14(11-21(16)20-15)18-10-13-5-3-12(9-17)4-6-13/h3-6,14,18H,2,7-8,10-11H2,1H3
InChIKeyCGXZGROFZRWSRZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.82
Rot. Bonds4

About 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile

4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile (PubChem CID 119124034) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
PubChem CID119124034
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
SMILESCCc1nc2n(n1)CC(NCc1ccc(C#N)cc1)CC2
InChIInChI=1S/C16H19N5/c1-2-15-19-16-8-7-14(11-21(16)20-15)18-10-13-5-3-12(9-17)4-6-13/h3-6,14,18H,2,7-8,10-11H2,1H3
InChIKeyCGXZGROFZRWSRZ-UHFFFAOYSA-N
XLogP1.82
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile (CID 119124034) is 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile is CCc1nc2n(n1)CC(NCc1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
The InChIKey is CGXZGROFZRWSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-2-15-19-16-8-7-14(11-21(16)20-15)18-10-13-5-3-12(9-17)4-6-13/h3-6,14,18H,2,7-8,10-11H2,1H3.
What are the key properties of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 119124034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).