2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile

C11H10N4O — CID 1473443

IUPAC2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1ccccc1
InChIInChI=1S/C11H10N4O/c1-9-13-14(8-7-12)11(16)15(9)10-5-3-2-4-6-10/h2-6H,8H2,1H3
InChIKeyPXTZIYSIZHHBJD-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.87
Rot. Bonds2

About 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile

2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile (PubChem CID 1473443) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile
PubChem CID1473443
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile
SMILESCc1nn(CC#N)c(=O)n1-c1ccccc1
InChIInChI=1S/C11H10N4O/c1-9-13-14(8-7-12)11(16)15(9)10-5-3-2-4-6-10/h2-6H,8H2,1H3
InChIKeyPXTZIYSIZHHBJD-UHFFFAOYSA-N
XLogP0.87
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile?
The IUPAC name of 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile (CID 1473443) is 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile?
The canonical SMILES for 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile is Cc1nn(CC#N)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile?
The InChIKey is PXTZIYSIZHHBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O/c1-9-13-14(8-7-12)11(16)15(9)10-5-3-2-4-6-10/h2-6H,8H2,1H3.
What are the key properties of 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile?
2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile has a molecular weight of 214.23 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetonitrile is sourced from PubChem (CID 1473443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).