4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile

C19H14N6 — CID 171691050

IUPAC4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nccn3c(-c4ccccc4)nnc23)cc1
InChIInChI=1S/C19H14N6/c20-12-14-6-8-15(9-7-14)13-22-17-19-24-23-18(25(19)11-10-21-17)16-4-2-1-3-5-16/h1-11H,13H2,(H,21,22)
InChIKeyFYLUXWBBJRTCHC-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.28
Rot. Bonds4

About 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile

4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile (PubChem CID 171691050) has the molecular formula C19H14N6 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile
PubChem CID171691050
Molecular FormulaC19H14N6
Molecular Weight326.36 g/mol
Exact Mass326.13
IUPAC Name4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nccn3c(-c4ccccc4)nnc23)cc1
InChIInChI=1S/C19H14N6/c20-12-14-6-8-15(9-7-14)13-22-17-19-24-23-18(25(19)11-10-21-17)16-4-2-1-3-5-16/h1-11H,13H2,(H,21,22)
InChIKeyFYLUXWBBJRTCHC-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile (CID 171691050) is 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2nccn3c(-c4ccccc4)nnc23)cc1.
What is the InChIKey of 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile?
The InChIKey is FYLUXWBBJRTCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6/c20-12-14-6-8-15(9-7-14)13-22-17-19-24-23-18(25(19)11-10-21-17)16-4-2-1-3-5-16/h1-11H,13H2,(H,21,22).
What are the key properties of 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile?
4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 171691050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).