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

C16H13ClN4O3 — CID 9407954

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3Cl)nc2n1
InChIInChI=1S/C16H13ClN4O3/c1-9-7-10(2)21-16(18-9)19-14(20-21)15(23)24-8-13(22)11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3
InChIKeyRLTQZSGQFGQJRB-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.43
Rot. Bonds4

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

[2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9407954) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9407954
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3Cl)nc2n1
InChIInChI=1S/C16H13ClN4O3/c1-9-7-10(2)21-16(18-9)19-14(20-21)15(23)24-8-13(22)11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3
InChIKeyRLTQZSGQFGQJRB-UHFFFAOYSA-N
XLogP2.43
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Phenacyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659057
Phenacyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9508253
[1-Oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24687008
[2-(4-Acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2491450
[2-(4-Fluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862895
[2-[2-(4-Chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862794
[2-(4-Chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9467827
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18076021
(1-Oxo-1-phenylpropan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18127783
[2-(2,5-Difluorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2491421
[2-(2,5-Difluorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2568173
Ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481005

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9407954) is [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)c3ccccc3Cl)nc2n1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RLTQZSGQFGQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-9-7-10(2)21-16(18-9)19-14(20-21)15(23)24-8-13(22)11-5-3-4-6-12(11)17/h3-7H,8H2,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 344.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9407954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).