[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C23H22N4O3S — CID 46509429

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c1C
InChIInChI=1S/C23H22N4O3S/c1-4-26-15(2)13-18(16(26)3)19(28)14-30-23(29)21-24-22(20-11-8-12-31-20)27(25-21)17-9-6-5-7-10-17/h5-13H,4,14H2,1-3H3
InChIKeyRWWSNNNDPQRDED-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.47
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509429) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46509429
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c1C
InChIInChI=1S/C23H22N4O3S/c1-4-26-15(2)13-18(16(26)3)19(28)14-30-23(29)21-24-22(20-11-8-12-31-20)27(25-21)17-9-6-5-7-10-17/h5-13H,4,14H2,1-3H3
InChIKeyRWWSNNNDPQRDED-UHFFFAOYSA-N
XLogP4.47
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509447
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55707504
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18277711
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2394595
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
N'-[2-(2-ethoxyphenoxy)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 55505919

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509429) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CCn1c(C)cc(C(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is RWWSNNNDPQRDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-4-26-15(2)13-18(16(26)3)19(28)14-30-23(29)21-24-22(20-11-8-12-31-20)27(25-21)17-9-6-5-7-10-17/h5-13H,4,14H2,1-3H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).