ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

C14H12N4O2 — CID 46900211

IUPACethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2ncnc2n1
InChIInChI=1S/C14H12N4O2/c1-2-20-13(19)11-8-12(10-6-4-3-5-7-10)18-14(17-11)15-9-16-18/h3-9H,2H2,1H3
InChIKeyUCOICENJIPDNCM-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.97
Rot. Bonds3

About ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 46900211) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID46900211
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Nameethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n2ncnc2n1
InChIInChI=1S/C14H12N4O2/c1-2-20-13(19)11-8-12(10-6-4-3-5-7-10)18-14(17-11)15-9-16-18/h3-9H,2H2,1H3
InChIKeyUCOICENJIPDNCM-UHFFFAOYSA-N
XLogP1.97
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 5-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 103200747
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
ethyl 7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877149
ethyl 7-(3,4-difluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 164946423
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 14850356
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 30465404
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 59014091
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733

Frequently Asked Questions

What is the IUPAC name of ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (CID 46900211) is ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n2ncnc2n1.
What is the InChIKey of ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is UCOICENJIPDNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-2-20-13(19)11-8-12(10-6-4-3-5-7-10)18-14(17-11)15-9-16-18/h3-9H,2H2,1H3.
What are the key properties of ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 46900211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).