3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile

C11H10N4O — CID 115371924

IUPAC3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
SMILESCCc1nc(=O)[nH]n1-c1cccc(C#N)c1
InChIInChI=1S/C11H10N4O/c1-2-10-13-11(16)14-15(10)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3,(H,14,16)
InChIKeyNKYUMDLJNJAPSA-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.99
Rot. Bonds2

About 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile

3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile (PubChem CID 115371924) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
PubChem CID115371924
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile
SMILESCCc1nc(=O)[nH]n1-c1cccc(C#N)c1
InChIInChI=1S/C11H10N4O/c1-2-10-13-11(16)14-15(10)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3,(H,14,16)
InChIKeyNKYUMDLJNJAPSA-UHFFFAOYSA-N
XLogP0.99
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 115371962
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methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
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2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
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3-(5-methyl-3-sulfanylidene-1H-pyrazol-2-yl)benzonitrile
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3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075333
3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
CID 79281006
ethane;3-(4-ethylimidazol-1-yl)benzonitrile
CID 168900537
3-(5-methyl-2-oxo-1H-imidazol-3-yl)benzonitrile
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3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
CID 43558115
3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
CID 117013635

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile?
The IUPAC name of 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile (CID 115371924) is 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile?
The canonical SMILES for 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile is CCc1nc(=O)[nH]n1-c1cccc(C#N)c1.
What is the InChIKey of 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile?
The InChIKey is NKYUMDLJNJAPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-2-10-13-11(16)14-15(10)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3,(H,14,16).
What are the key properties of 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile?
3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile has a molecular weight of 214.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5-oxo-1H-1,2,4-triazol-2-yl)benzonitrile is sourced from PubChem (CID 115371924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).