[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C15H16N4O2 — CID 8981188

IUPAC[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)O[C@H](C)C#N)n2)c(C)c1
InChIInChI=1S/C15H16N4O2/c1-9-5-6-13(10(2)7-9)19-17-12(4)14(18-19)15(20)21-11(3)8-16/h5-7,11H,1-4H3/t11-/m1/s1
InChIKeyMCYRAMORLPFBJL-LLVKDONJSA-N
MW284.32 g/mol
LogP2.26
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8981188) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8981188
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)O[C@H](C)C#N)n2)c(C)c1
InChIInChI=1S/C15H16N4O2/c1-9-5-6-13(10(2)7-9)19-17-12(4)14(18-19)15(20)21-11(3)8-16/h5-7,11H,1-4H3/t11-/m1/s1
InChIKeyMCYRAMORLPFBJL-LLVKDONJSA-N
XLogP2.26
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8981188) is [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nc(C)c(C(=O)O[C@H](C)C#N)n2)c(C)c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is MCYRAMORLPFBJL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-9-5-6-13(10(2)7-9)19-17-12(4)14(18-19)15(20)21-11(3)8-16/h5-7,11H,1-4H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8981188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).