3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile

C19H20N8 — CID 72837413

IUPAC3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(CCN3CCN(c4ncccn4)CC3)nn2)c1
InChIInChI=1S/C19H20N8/c20-14-16-3-1-4-17(13-16)18-15-27(24-23-18)12-9-25-7-10-26(11-8-25)19-21-5-2-6-22-19/h1-6,13,15H,7-12H2
InChIKeyADMQKDISARJZAB-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.43
Rot. Bonds5

About 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile

3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile (PubChem CID 72837413) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile
PubChem CID72837413
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(CCN3CCN(c4ncccn4)CC3)nn2)c1
InChIInChI=1S/C19H20N8/c20-14-16-3-1-4-17(13-16)18-15-27(24-23-18)12-9-25-7-10-26(11-8-25)19-21-5-2-6-22-19/h1-6,13,15H,7-12H2
InChIKeyADMQKDISARJZAB-UHFFFAOYSA-N
XLogP1.43
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-chlorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709680
3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile
CID 135272925
1-(4-fluorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709660
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 8542683
6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pyridine-3-carbonitrile
CID 56815524
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
3-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]benzonitrile
CID 72884252
N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 33473460
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256363
3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
CID 122190595

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile?
The IUPAC name of 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile (CID 72837413) is 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile is N#Cc1cccc(-c2cn(CCN3CCN(c4ncccn4)CC3)nn2)c1.
What is the InChIKey of 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile?
The InChIKey is ADMQKDISARJZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c20-14-16-3-1-4-17(13-16)18-15-27(24-23-18)12-9-25-7-10-26(11-8-25)19-21-5-2-6-22-19/h1-6,13,15H,7-12H2.
What are the key properties of 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile?
3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile has a molecular weight of 360.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 72837413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).