[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H13Cl2N5O3 — CID 4006355

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2n1
InChIInChI=1S/C16H13Cl2N5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-10-3-4-11(17)12(18)6-10/h3-6H,7H2,1-2H3,(H,20,24)
InChIKeyYWLNQMOJVZMDBT-UHFFFAOYSA-N
MW394.22 g/mol
LogP2.84
Rot. Bonds4

About [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4006355) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4006355
Molecular FormulaC16H13Cl2N5O3
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2n1
InChIInChI=1S/C16H13Cl2N5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-10-3-4-11(17)12(18)6-10/h3-6H,7H2,1-2H3,(H,20,24)
InChIKeyYWLNQMOJVZMDBT-UHFFFAOYSA-N
XLogP2.84
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4690962
[2-(3-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407932
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3944214
[2-(4-butylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862942
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862914
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8521511
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4040230
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407930
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459563
[2-oxo-2-(2-phenoxyanilino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2462455
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24982865
N-[2-(4-chloroanilino)-2-oxoethyl]-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17393839

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 4006355) is [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)nc2n1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YWLNQMOJVZMDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/c1-8-5-9(2)23-16(19-8)21-14(22-23)15(25)26-7-13(24)20-10-3-4-11(17)12(18)6-10/h3-6H,7H2,1-2H3,(H,20,24).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 394.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4006355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).