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

C21H24N4O2 — CID 136793154

IUPAC(5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)Nc3ncnn32)cc1OC
InChIInChI=1S/C21H24N4O2/c1-4-27-19-10-9-16(11-20(19)26-3)18-12-17(15-7-5-14(2)6-8-15)24-21-22-13-23-25(18)21/h5-11,13,17-18H,4,12H2,1-3H3,(H,22,23,24)/t17-,18+/m0/s1
InChIKeyPIGPTHGHFJNPTL-ZWKOTPCHSA-N
MW364.45 g/mol
LogP4.14
Rot. Bonds5

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

(5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136793154) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136793154
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)Nc3ncnn32)cc1OC
InChIInChI=1S/C21H24N4O2/c1-4-27-19-10-9-16(11-20(19)26-3)18-12-17(15-7-5-14(2)6-8-15)24-21-22-13-23-25(18)21/h5-11,13,17-18H,4,12H2,1-3H3,(H,22,23,24)/t17-,18+/m0/s1
InChIKeyPIGPTHGHFJNPTL-ZWKOTPCHSA-N
XLogP4.14
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-5-(4-ethoxyphenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 934771
(5R,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007020
(5S,7R)-5-(4-ethoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2007021
(5S,7R)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938557
(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208
(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-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661195
(5R,7S)-5-(4-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688798
(5R,7S)-7-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135827763
(5R,7S)-7-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1304001
(5R,7R)-5-(4-bromophenyl)-7-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135764292
5-(4-ethylphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135685994

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (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) is (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc([C@H]2C[C@@H](c3ccc(C)cc3)Nc3ncnn32)cc1OC.
What is the InChIKey of (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PIGPTHGHFJNPTL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-27-19-10-9-16(11-20(19)26-3)18-12-17(15-7-5-14(2)6-8-15)24-21-22-13-23-25(18)21/h5-11,13,17-18H,4,12H2,1-3H3,(H,22,23,24)/t17-,18+/m0/s1.
What are the key properties of (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 364.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-(4-ethoxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136793154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).