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

C20H22N4O2 — CID 3829470

IUPAC5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccc(OC)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-26-17-10-4-14(5-11-17)18-12-19(24-20(23-18)21-13-22-24)15-6-8-16(25-2)9-7-15/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyMNMBYPWITWMIAR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.83
Rot. Bonds5

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

5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3829470) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3829470
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3ccc(OC)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-26-17-10-4-14(5-11-17)18-12-19(24-20(23-18)21-13-22-24)15-6-8-16(25-2)9-7-15/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyMNMBYPWITWMIAR-UHFFFAOYSA-N
XLogP3.83
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3829470) is 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CC(c3ccc(OC)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MNMBYPWITWMIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-26-17-10-4-14(5-11-17)18-12-19(24-20(23-18)21-13-22-24)15-6-8-16(25-2)9-7-15/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23).
What are the key properties of 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 350.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3829470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).