[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C19H17FN4O3 — CID 55442752

IUPAC[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H17FN4O3/c1-12-3-7-15(8-4-12)22-17(25)11-27-19(26)18-21-13(2)24(23-18)16-9-5-14(20)6-10-16/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyJPAMPAYELODJDU-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.82
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 55442752) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID55442752
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C19H17FN4O3/c1-12-3-7-15(8-4-12)22-17(25)11-27-19(26)18-21-13(2)24(23-18)16-9-5-14(20)6-10-16/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyJPAMPAYELODJDU-UHFFFAOYSA-N
XLogP2.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098980
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 17468747
[2-(4-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4802609
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
N-(4-fluorophenyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791122
[2-(4-fluoroanilino)-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7472999
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831399
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691024
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 55442752) is [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is JPAMPAYELODJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c1-12-3-7-15(8-4-12)22-17(25)11-27-19(26)18-21-13(2)24(23-18)16-9-5-14(20)6-10-16/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 368.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55442752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).