7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C20H22N4O2 — CID 4269926

IUPAC7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3cccc(OC)c3)Nc3ncnn32)cc1
InChIInChI=1S/C20H22N4O2/c1-3-26-16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-24(19)20)15-5-4-6-17(11-15)25-2/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyIBYVMGIKGXBCNA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.83
Rot. Bonds5

About 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4269926) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4269926
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(C2CC(c3cccc(OC)c3)Nc3ncnn32)cc1
InChIInChI=1S/C20H22N4O2/c1-3-26-16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-24(19)20)15-5-4-6-17(11-15)25-2/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyIBYVMGIKGXBCNA-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 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4269926) is 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(C2CC(c3cccc(OC)c3)Nc3ncnn32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IBYVMGIKGXBCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-26-16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-24(19)20)15-5-4-6-17(11-15)25-2/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23).
What are the key properties of 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-ethoxyphenyl)-5-(3-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 7-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4269926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).