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

C15H11ClN4O3 — CID 9467827

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn12
InChIInChI=1S/C15H11ClN4O3/c1-9-6-7-17-15-18-13(19-20(9)15)14(22)23-8-12(21)10-2-4-11(16)5-3-10/h2-7H,8H2,1H3
InChIKeyKMLJHKMNMNLWQW-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.13
Rot. Bonds4

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

[2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9467827) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9467827
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn12
InChIInChI=1S/C15H11ClN4O3/c1-9-6-7-17-15-18-13(19-20(9)15)14(22)23-8-12(21)10-2-4-11(16)5-3-10/h2-7H,8H2,1H3
InChIKeyKMLJHKMNMNLWQW-UHFFFAOYSA-N
XLogP2.13
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9467827) is [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)c3ccc(Cl)cc3)nn12.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KMLJHKMNMNLWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c1-9-6-7-17-15-18-13(19-20(9)15)14(22)23-8-12(21)10-2-4-11(16)5-3-10/h2-7H,8H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9467827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).