3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile

C17H18N6O — CID 91334000

IUPAC3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile
SMILESCCCN(CC)c1nc(-c2cccc(C#N)c2)cn2c(=O)[nH]nc12
InChIInChI=1S/C17H18N6O/c1-3-8-22(4-2)15-16-20-21-17(24)23(16)11-14(19-15)13-7-5-6-12(9-13)10-18/h5-7,9,11H,3-4,8H2,1-2H3,(H,21,24)
InChIKeyZGEYLVSFYWOHEC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.19
Rot. Bonds5

About 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile

3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile (PubChem CID 91334000) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile
PubChem CID91334000
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile
SMILESCCCN(CC)c1nc(-c2cccc(C#N)c2)cn2c(=O)[nH]nc12
InChIInChI=1S/C17H18N6O/c1-3-8-22(4-2)15-16-20-21-17(24)23(16)11-14(19-15)13-7-5-6-12(9-13)10-18/h5-7,9,11H,3-4,8H2,1-2H3,(H,21,24)
InChIKeyZGEYLVSFYWOHEC-UHFFFAOYSA-N
XLogP2.19
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile (CID 91334000) is 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile is CCCN(CC)c1nc(-c2cccc(C#N)c2)cn2c(=O)[nH]nc12.
What is the InChIKey of 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile?
The InChIKey is ZGEYLVSFYWOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-8-22(4-2)15-16-20-21-17(24)23(16)11-14(19-15)13-7-5-6-12(9-13)10-18/h5-7,9,11H,3-4,8H2,1-2H3,(H,21,24).
What are the key properties of 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile?
3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[ethyl(propyl)amino]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 91334000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).