2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile

C16H19N5O — CID 75457244

IUPAC2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C16H19N5O/c1-16(2,11-17)13-6-4-3-5-12(13)9-20-7-8-21-14(10-20)18-19-15(21)22/h3-6H,7-10H2,1-2H3,(H,19,22)
InChIKeyJCUVWLYSOIIVQB-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.39
Rot. Bonds3

About 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile

2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile (PubChem CID 75457244) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile
PubChem CID75457244
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1CCn2c(n[nH]c2=O)C1
InChIInChI=1S/C16H19N5O/c1-16(2,11-17)13-6-4-3-5-12(13)9-20-7-8-21-14(10-20)18-19-15(21)22/h3-6H,7-10H2,1-2H3,(H,19,22)
InChIKeyJCUVWLYSOIIVQB-UHFFFAOYSA-N
XLogP1.39
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide
CID 71915398
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2-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]phenyl]-2-methylpropanenitrile
CID 154739922
2-methyl-2-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
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7-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methyl]-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 154762345
2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128982302
7-(2-methylpropanoyl)-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 172548506
7-[(6-methoxy-2-pyridinyl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922376
7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922372
2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 120963335
2-chloro-6-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]benzonitrile
CID 141394563
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzonitrile
CID 86774706

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile (CID 75457244) is 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile is CC(C)(C#N)c1ccccc1CN1CCn2c(n[nH]c2=O)C1.
What is the InChIKey of 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile?
The InChIKey is JCUVWLYSOIIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-16(2,11-17)13-6-4-3-5-12(13)9-20-7-8-21-14(10-20)18-19-15(21)22/h3-6H,7-10H2,1-2H3,(H,19,22).
What are the key properties of 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile?
2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile has a molecular weight of 297.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]phenyl]propanenitrile is sourced from PubChem (CID 75457244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).