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

C20H22N4O — CID 3823313

IUPAC5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4O/c1-3-25-16-10-8-15(9-11-16)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyABPWFENKLHEUGN-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.13
Rot. Bonds4

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

5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3823313) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3823313
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4O/c1-3-25-16-10-8-15(9-11-16)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyABPWFENKLHEUGN-UHFFFAOYSA-N
XLogP4.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.13
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-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3823313) is 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CC(c3ccccc3C)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ABPWFENKLHEUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-3-25-16-10-8-15(9-11-16)18-12-19(17-7-5-4-6-14(17)2)24-20(23-18)21-13-22-24/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23).
What are the key properties of 5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 334.42 g/mol, XLogP of 4.13, 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-(2-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3823313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).