methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate

C10H8F3N5O2 — CID 3833550

IUPACmethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2nc(C)cc(C(F)(F)F)n2)nn1
InChIInChI=1S/C10H8F3N5O2/c1-5-3-7(10(11,12)13)15-9(14-5)18-4-6(16-17-18)8(19)20-2/h3-4H,1-2H3
InChIKeyWQJWOYKTLCSCJF-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.17
Rot. Bonds2

About methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate

methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate (PubChem CID 3833550) has the molecular formula C10H8F3N5O2 and a molecular weight of 287.20 g/mol. Its IUPAC name is methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate
PubChem CID3833550
Molecular FormulaC10H8F3N5O2
Molecular Weight287.20 g/mol
Exact Mass287.06
IUPAC Namemethyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2nc(C)cc(C(F)(F)F)n2)nn1
InChIInChI=1S/C10H8F3N5O2/c1-5-3-7(10(11,12)13)15-9(14-5)18-4-6(16-17-18)8(19)20-2/h3-4H,1-2H3
InChIKeyWQJWOYKTLCSCJF-UHFFFAOYSA-N
XLogP1.17
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate (CID 3833550) is methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate is COC(=O)c1cn(-c2nc(C)cc(C(F)(F)F)n2)nn1.
What is the InChIKey of methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate?
The InChIKey is WQJWOYKTLCSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O2/c1-5-3-7(10(11,12)13)15-9(14-5)18-4-6(16-17-18)8(19)20-2/h3-4H,1-2H3.
What are the key properties of methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate?
methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate has a molecular weight of 287.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 3833550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).