2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

C13H14N4O — CID 3250935

IUPAC2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1cccc(C)c1-n1c(C)nn(CC#N)c1=O
InChIInChI=1S/C13H14N4O/c1-9-5-4-6-10(2)12(9)17-11(3)15-16(8-7-14)13(17)18/h4-6H,8H2,1-3H3
InChIKeyPMOQTQNZCJUPMO-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.48
Rot. Bonds2

About 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile

2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (PubChem CID 3250935) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
PubChem CID3250935
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile
SMILESCc1cccc(C)c1-n1c(C)nn(CC#N)c1=O
InChIInChI=1S/C13H14N4O/c1-9-5-4-6-10(2)12(9)17-11(3)15-16(8-7-14)13(17)18/h4-6H,8H2,1-3H3
InChIKeyPMOQTQNZCJUPMO-UHFFFAOYSA-N
XLogP1.48
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile (CID 3250935) is 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is Cc1cccc(C)c1-n1c(C)nn(CC#N)c1=O.
What is the InChIKey of 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
The InChIKey is PMOQTQNZCJUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-5-4-6-10(2)12(9)17-11(3)15-16(8-7-14)13(17)18/h4-6H,8H2,1-3H3.
What are the key properties of 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile?
2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetonitrile is sourced from PubChem (CID 3250935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).