2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile

C18H17N5O — CID 12991050

IUPAC2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N
InChIInChI=1S/C18H17N5O/c1-12(2)11-24-16-4-3-14(9-15(16)10-19)18-21-17(22-23-18)13-5-7-20-8-6-13/h3-9,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyGMHOFAKYMWZDBN-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.44
Rot. Bonds5

About 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile

2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 12991050) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile
PubChem CID12991050
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N
InChIInChI=1S/C18H17N5O/c1-12(2)11-24-16-4-3-14(9-15(16)10-19)18-21-17(22-23-18)13-5-7-20-8-6-13/h3-9,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyGMHOFAKYMWZDBN-UHFFFAOYSA-N
XLogP3.44
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile (CID 12991050) is 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile is CC(C)COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1C#N.
What is the InChIKey of 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is GMHOFAKYMWZDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-12(2)11-24-16-4-3-14(9-15(16)10-19)18-21-17(22-23-18)13-5-7-20-8-6-13/h3-9,12H,11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile?
2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 319.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 12991050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).