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

C17H17F3N4O3 — CID 137090238

IUPACethyl (7R)-7-(4-methoxyphenyl)-5-methyl-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(OC)cc1
InChIInChI=1S/C17H17F3N4O3/c1-4-27-14(25)12-9(2)21-16-22-15(17(18,19)20)23-24(16)13(12)10-5-7-11(26-3)8-6-10/h5-8,13H,4H2,1-3H3,(H,21,22,23)/t13-/m1/s1
InChIKeySIYSXRPRWVAJCG-CYBMUJFWSA-N
MW382.34 g/mol
LogP3.16
Rot. Bonds4

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

ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137090238) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137090238
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Nameethyl (7R)-7-(4-methoxyphenyl)-5-methyl-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(OC)cc1
InChIInChI=1S/C17H17F3N4O3/c1-4-27-14(25)12-9(2)21-16-22-15(17(18,19)20)23-24(16)13(12)10-5-7-11(26-3)8-6-10/h5-8,13H,4H2,1-3H3,(H,21,22,23)/t13-/m1/s1
InChIKeySIYSXRPRWVAJCG-CYBMUJFWSA-N
XLogP3.16
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (7R)-5-methyl-7-(4-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090227
ethyl (7R)-2-ethylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136874860
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
(7S)-N-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878437
ethyl 2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135856185
(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
N-(4-ethoxyphenyl)-5-methyl-7-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4897765
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
ethyl 7-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572519
ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1405327
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761847
N,7-bis(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572653

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137090238) is ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-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(OC)cc1.
What is the InChIKey of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SIYSXRPRWVAJCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-4-27-14(25)12-9(2)21-16-22-15(17(18,19)20)23-24(16)13(12)10-5-7-11(26-3)8-6-10/h5-8,13H,4H2,1-3H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 382.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137090238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).