[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C22H21N5O3 — CID 8981088

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C22H21N5O3/c1-13-8-9-19(14(2)10-13)27-25-15(3)20(26-27)22(29)30-16(4)21(28)24-18-7-5-6-17(11-18)12-23/h5-11,16H,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeySKRXTTADUJLCLG-MRXNPFEDSA-N
MW403.44 g/mol
LogP3.25
Rot. Bonds5

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8981088) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8981088
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C22H21N5O3/c1-13-8-9-19(14(2)10-13)27-25-15(3)20(26-27)22(29)30-16(4)21(28)24-18-7-5-6-17(11-18)12-23/h5-11,16H,1-4H3,(H,24,28)/t16-/m1/s1
InChIKeySKRXTTADUJLCLG-MRXNPFEDSA-N
XLogP3.25
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981110
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504758
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981056
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 46822277
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7505193
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8981088) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nc(C)c(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is SKRXTTADUJLCLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-8-9-19(14(2)10-13)27-25-15(3)20(26-27)22(29)30-16(4)21(28)24-18-7-5-6-17(11-18)12-23/h5-11,16H,1-4H3,(H,24,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8981088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).