methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C16H17F3N4O4 — CID 3875506

IUPACmethyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2C1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22)
InChIKeyZNHMNFRZOKUDJY-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.93
Rot. Bonds3

About methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 3875506) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
PubChem CID3875506
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Namemethyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2C1(C)O
InChIInChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22)
InChIKeyZNHMNFRZOKUDJY-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 3875506) is methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1C(c2ccc(OC)cc2)Nc2nnc(C(F)(F)F)n2C1(C)O.
What is the InChIKey of methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The InChIKey is ZNHMNFRZOKUDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c1-15(25)10(12(24)27-3)11(8-4-6-9(26-2)7-5-8)20-14-22-21-13(23(14)15)16(17,18)19/h4-7,10-11,25H,1-3H3,(H,20,22).
What are the key properties of methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
methyl 5-hydroxy-7-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 1.93, 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-(4-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3875506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).