2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile

C13H14N4O — CID 61230235

IUPAC2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile
SMILESCc1nc(C)n(CCOc2ccccc2C#N)n1
InChIInChI=1S/C13H14N4O/c1-10-15-11(2)17(16-10)7-8-18-13-6-4-3-5-12(13)9-14/h3-6H,7-8H2,1-2H3
InChIKeyXZVVKNBYRGECQN-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.85
Rot. Bonds4

About 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile

2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile (PubChem CID 61230235) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile
PubChem CID61230235
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile
SMILESCc1nc(C)n(CCOc2ccccc2C#N)n1
InChIInChI=1S/C13H14N4O/c1-10-15-11(2)17(16-10)7-8-18-13-6-4-3-5-12(13)9-14/h3-6H,7-8H2,1-2H3
InChIKeyXZVVKNBYRGECQN-UHFFFAOYSA-N
XLogP1.85
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile (CID 61230235) is 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile is Cc1nc(C)n(CCOc2ccccc2C#N)n1.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile?
The InChIKey is XZVVKNBYRGECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-10-15-11(2)17(16-10)7-8-18-13-6-4-3-5-12(13)9-14/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile?
2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 61230235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).