methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H17F3N4O4 — CID 4687166

IUPACmethyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1C(c2cccc(OC)c2)n2nc(C(F)(F)F)nc2NC1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-5-4-6-9(7-8)26-2)23-14(21-15)20-13(22-23)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,21,22)
InChIKeyRCWWWXJEMMRNLB-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.82
Rot. Bonds3

About methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4687166) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4687166
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Namemethyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1C(c2cccc(OC)c2)n2nc(C(F)(F)F)nc2NC1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-5-4-6-9(7-8)26-2)23-14(21-15)20-13(22-23)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,21,22)
InChIKeyRCWWWXJEMMRNLB-UHFFFAOYSA-N
XLogP1.82
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S,6S,7R)-7-(4-chlorophenyl)-5-hydroxy-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2095796
N-(2,4-dimethoxyphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4899941
ethyl (7R)-7-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137090238
5-hydroxy-4-(3-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 71170186
(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
7-(3-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572649
N-(2-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4904884
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
N-(4-ethoxyphenyl)-5-methyl-7-phenyl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4897765
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
N-(4-chlorophenyl)-5-methyl-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135936463
7-phenyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 135633472

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4687166) is methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1C(c2cccc(OC)c2)n2nc(C(F)(F)F)nc2NC1(C)O.
What is the InChIKey of methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is RCWWWXJEMMRNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-5-4-6-9(7-8)26-2)23-14(21-15)20-13(22-23)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,21,22).
What are the key properties of methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-7-(3-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4687166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).