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

C20H22N4O2 — CID 2007021

IUPAC(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@@H]2C[C@H](c3cccc(OC)c3)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-26-16-9-7-14(8-10-16)18-12-19(24-20(23-18)21-13-22-24)15-5-4-6-17(11-15)25-2/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1
InChIKeyAPALPPPIBSPXIW-RBUKOAKNSA-N
MW350.42 g/mol
LogP3.83
Rot. Bonds5

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

(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2007021) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2007021
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@@H]2C[C@H](c3cccc(OC)c3)n3ncnc3N2)cc1
InChIInChI=1S/C20H22N4O2/c1-3-26-16-9-7-14(8-10-16)18-12-19(24-20(23-18)21-13-22-24)15-5-4-6-17(11-15)25-2/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1
InChIKeyAPALPPPIBSPXIW-RBUKOAKNSA-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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Related Compounds

(5R,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007020
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
(5S,7S)-5-(4-bromophenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827768
(5R,7S)-7-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304001
(5S,7S)-7-(3-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937448
(5R,7R)-7-(3-bromophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1305810
(5R,7S)-7-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135934732
(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135764292
(5S,7S)-7-(2-methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 936531
(5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136793154

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2007021) is (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc([C@@H]2C[C@H](c3cccc(OC)c3)n3ncnc3N2)cc1.
What is the InChIKey of (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is APALPPPIBSPXIW-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-3-26-16-9-7-14(8-10-16)18-12-19(24-20(23-18)21-13-22-24)15-5-4-6-17(11-15)25-2/h4-11,13,18-19H,3,12H2,1-2H3,(H,21,22,23)/t18-,19+/m0/s1.
What are the key properties of (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-5-(4-ethoxyphenyl)-7-(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 (5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).