1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile

C21H23N5 — CID 9170381

IUPAC1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(NCCc2nnc3ccccn23)CC1
InChIInChI=1S/C21H23N5/c22-16-21(17-6-2-1-3-7-17)12-9-18(10-13-21)23-14-11-20-25-24-19-8-4-5-15-26(19)20/h1-8,15,18,23H,9-14H2
InChIKeyOVLOARCARGGYSW-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.27
Rot. Bonds5

About 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile

1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile (PubChem CID 9170381) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile
PubChem CID9170381
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(NCCc2nnc3ccccn23)CC1
InChIInChI=1S/C21H23N5/c22-16-21(17-6-2-1-3-7-17)12-9-18(10-13-21)23-14-11-20-25-24-19-8-4-5-15-26(19)20/h1-8,15,18,23H,9-14H2
InChIKeyOVLOARCARGGYSW-UHFFFAOYSA-N
XLogP3.27
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile (CID 9170381) is 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile is N#CC1(c2ccccc2)CCC(NCCc2nnc3ccccn23)CC1.
What is the InChIKey of 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile?
The InChIKey is OVLOARCARGGYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c22-16-21(17-6-2-1-3-7-17)12-9-18(10-13-21)23-14-11-20-25-24-19-8-4-5-15-26(19)20/h1-8,15,18,23H,9-14H2.
What are the key properties of 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile?
1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 9170381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).