ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate

C16H15N5O3 — CID 2457444

IUPACethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C16H15N5O3/c1-3-24-15(23)11-6-4-5-7-12(11)18-14(22)13-19-16-17-9-8-10(2)21(16)20-13/h4-9H,3H2,1-2H3,(H,18,22)
InChIKeyXXIXPZCADRAOER-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate

ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (PubChem CID 2457444) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
PubChem CID2457444
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Nameethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C16H15N5O3/c1-3-24-15(23)11-6-4-5-7-12(11)18-14(22)13-19-16-17-9-8-10(2)21(16)20-13/h4-9H,3H2,1-2H3,(H,18,22)
InChIKeyXXIXPZCADRAOER-UHFFFAOYSA-N
XLogP1.86
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (CID 2457444) is ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The InChIKey is XXIXPZCADRAOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-3-24-15(23)11-6-4-5-7-12(11)18-14(22)13-19-16-17-9-8-10(2)21(16)20-13/h4-9H,3H2,1-2H3,(H,18,22).
What are the key properties of ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate has a molecular weight of 325.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 2457444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).