methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate

C10H10F3N5O2 — CID 102110761

IUPACmethyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CN=NN1c1nccc(C)n1
InChIInChI=1S/C10H10F3N5O2/c1-6-3-4-14-8(16-6)18-9(5-15-17-18,7(19)20-2)10(11,12)13/h3-4H,5H2,1-2H3
InChIKeyFJXGMVIVURKGPM-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.45
Rot. Bonds2

About methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate

methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate (PubChem CID 102110761) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate
PubChem CID102110761
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Namemethyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CN=NN1c1nccc(C)n1
InChIInChI=1S/C10H10F3N5O2/c1-6-3-4-14-8(16-6)18-9(5-15-17-18,7(19)20-2)10(11,12)13/h3-4H,5H2,1-2H3
InChIKeyFJXGMVIVURKGPM-UHFFFAOYSA-N
XLogP1.45
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate?
The IUPAC name of methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate (CID 102110761) is methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate?
The canonical SMILES for methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate is COC(=O)C1(C(F)(F)F)CN=NN1c1nccc(C)n1.
What is the InChIKey of methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate?
The InChIKey is FJXGMVIVURKGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2/c1-6-3-4-14-8(16-6)18-9(5-15-17-18,7(19)20-2)10(11,12)13/h3-4H,5H2,1-2H3.
What are the key properties of methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate?
methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate has a molecular weight of 289.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylpyrimidin-2-yl)-5-(trifluoromethyl)-4H-triazole-5-carboxylate is sourced from PubChem (CID 102110761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).