ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H17F3N4O2 — CID 137090227

IUPACethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C17H17F3N4O2/c1-4-26-14(25)12-10(3)21-16-22-15(17(18,19)20)23-24(16)13(12)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H,21,22,23)/t13-/m1/s1
InChIKeyXGGUQCYMNROIIG-CYBMUJFWSA-N
MW366.34 g/mol
LogP3.46
Rot. Bonds3

About ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137090227) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137090227
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Nameethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C17H17F3N4O2/c1-4-26-14(25)12-10(3)21-16-22-15(17(18,19)20)23-24(16)13(12)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H,21,22,23)/t13-/m1/s1
InChIKeyXGGUQCYMNROIIG-CYBMUJFWSA-N
XLogP3.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090238
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
ethyl 7-(4-ethylphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135779307
ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878319
ethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572998
ethyl 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572511
(7S)-N-(4-chlorophenyl)-7-(4-ethoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883130
ethyl (7S)-7-(4-methylphenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667750
ethyl 7-(4-chlorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930719
N,7-bis(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572653
ethyl 2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135856185
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137090227) is ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(C(F)(F)F)nn2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XGGUQCYMNROIIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-4-26-14(25)12-10(3)21-16-22-15(17(18,19)20)23-24(16)13(12)11-7-5-9(2)6-8-11/h5-8,13H,4H2,1-3H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137090227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).