5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H19FN4O — CID 2948202

IUPAC5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C19H19FN4O/c1-2-25-16-9-5-13(6-10-16)17-11-18(14-3-7-15(20)8-4-14)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)
InChIKeyLZHAFSAWFPSVOP-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.96
Rot. Bonds4

About 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2948202) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2948202
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C19H19FN4O/c1-2-25-16-9-5-13(6-10-16)17-11-18(14-3-7-15(20)8-4-14)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)
InChIKeyLZHAFSAWFPSVOP-UHFFFAOYSA-N
XLogP3.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2948202) is 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CC(c3ccc(F)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LZHAFSAWFPSVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-2-25-16-9-5-13(6-10-16)17-11-18(14-3-7-15(20)8-4-14)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23).
What are the key properties of 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 338.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-7-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2948202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).