ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H14N4O2 — CID 30465404

IUPACethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ncnn2c1/C=C/c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-2-22-15(21)13-10-17-16-18-11-19-20(16)14(13)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+
InChIKeySESUWBWSXPVTHW-CMDGGOBGSA-N
MW294.31 g/mol
LogP2.47
Rot. Bonds4

About ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 30465404) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID30465404
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Nameethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ncnn2c1/C=C/c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-2-22-15(21)13-10-17-16-18-11-19-20(16)14(13)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+
InChIKeySESUWBWSXPVTHW-CMDGGOBGSA-N
XLogP2.47
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-[(E)-2-(dimethylamino)ethenyl]-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10449670
naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403707
ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 46900211
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
[2-oxo-2-(2-phenylethylamino)ethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065180
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065217
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl 5,7-dimethyl-6-(3-phenylprop-2-enyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1480603
diethyl benzene-1,2-dicarboxylate;1-(2-phenylethenyl)piperidine
CID 86754086
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065195
ethyl 4-[(E)-3-phenylprop-2-enoxy]-1,6-naphthyridine-3-carboxylate
CID 167867809

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 30465404) is ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2ncnn2c1/C=C/c1ccccc1.
What is the InChIKey of ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SESUWBWSXPVTHW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-2-22-15(21)13-10-17-16-18-11-19-20(16)14(13)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+.
What are the key properties of ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(E)-2-phenylethenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 30465404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).