2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

C22H21N5O2 — CID 55835887

IUPAC2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1
InChIInChI=1S/C22H21N5O2/c1-5-17-7-6-8-18(12-17)24-20(28)13-23-22(29)21-16(4)25-27(26-21)19-10-9-14(2)11-15(19)3/h1,6-12H,13H2,2-4H3,(H,23,29)(H,24,28)
InChIKeyOCCFTGXCKPEXMX-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.54
Rot. Bonds5

About 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide

2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 55835887) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID55835887
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1
InChIInChI=1S/C22H21N5O2/c1-5-17-7-6-8-18(12-17)24-20(28)13-23-22(29)21-16(4)25-27(26-21)19-10-9-14(2)11-15(19)3/h1,6-12H,13H2,2-4H3,(H,23,29)(H,24,28)
InChIKeyOCCFTGXCKPEXMX-UHFFFAOYSA-N
XLogP2.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(2,4-dimethylphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 30847810
3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 55950805
2-(2,4-dimethylphenyl)-5-methyl-N-[3-(methylcarbamoyl)phenyl]triazole-4-carboxamide
CID 46806969
2-(2,4-dimethylphenyl)-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 34870555
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981088
2-(2,4-dimethylphenyl)-5-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]triazole-4-carboxamide
CID 38313943
1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide
CID 49328885
N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55836923
2-(2,4-dimethylphenyl)-5-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]triazole-4-carboxamide
CID 55647317

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 55835887) is 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2nn(-c3ccc(C)cc3C)nc2C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is OCCFTGXCKPEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-5-17-7-6-8-18(12-17)24-20(28)13-23-22(29)21-16(4)25-27(26-21)19-10-9-14(2)11-15(19)3/h1,6-12H,13H2,2-4H3,(H,23,29)(H,24,28).
What are the key properties of 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide?
2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55835887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).