3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile

C17H21N5 — CID 119124039

IUPAC3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
SMILESCC(C)c1nc2n(n1)CC(NCc1cccc(C#N)c1)CC2
InChIInChI=1S/C17H21N5/c1-12(2)17-20-16-7-6-15(11-22(16)21-17)19-10-14-5-3-4-13(8-14)9-18/h3-5,8,12,15,19H,6-7,10-11H2,1-2H3
InChIKeyDWESRCXSJVUADA-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.38
Rot. Bonds4

About 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile

3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile (PubChem CID 119124039) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
PubChem CID119124039
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile
SMILESCC(C)c1nc2n(n1)CC(NCc1cccc(C#N)c1)CC2
InChIInChI=1S/C17H21N5/c1-12(2)17-20-16-7-6-15(11-22(16)21-17)19-10-14-5-3-4-13(8-14)9-18/h3-5,8,12,15,19H,6-7,10-11H2,1-2H3
InChIKeyDWESRCXSJVUADA-UHFFFAOYSA-N
XLogP2.38
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile (CID 119124039) is 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile is CC(C)c1nc2n(n1)CC(NCc1cccc(C#N)c1)CC2.
What is the InChIKey of 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
The InChIKey is DWESRCXSJVUADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-12(2)17-20-16-7-6-15(11-22(16)21-17)19-10-14-5-3-4-13(8-14)9-18/h3-5,8,12,15,19H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile?
3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 119124039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).