ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C20H18N4O3 — CID 2790886

IUPACethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)cc1
InChIInChI=1S/C20H18N4O3/c1-2-27-19(26)16-17(13-6-4-3-5-7-13)23-20-21-12-22-24(20)18(16)14-8-10-15(25)11-9-14/h3-12,18,25H,2H2,1H3,(H,21,22,23)
InChIKeyGQAMJICNBIIKGD-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.97
Rot. Bonds4

About ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2790886) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2790886
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)cc1
InChIInChI=1S/C20H18N4O3/c1-2-27-19(26)16-17(13-6-4-3-5-7-13)23-20-21-12-22-24(20)18(16)14-8-10-15(25)11-9-14/h3-12,18,25H,2H2,1H3,(H,21,22,23)
InChIKeyGQAMJICNBIIKGD-UHFFFAOYSA-N
XLogP2.97
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2790886) is ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(O)cc1.
What is the InChIKey of ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GQAMJICNBIIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-2-27-19(26)16-17(13-6-4-3-5-7-13)23-20-21-12-22-24(20)18(16)14-8-10-15(25)11-9-14/h3-12,18,25H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2790886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).