methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate

C12H12F3N5O2 — CID 86804825

IUPACmethyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C12H12F3N5O2/c1-22-10(21)7-3-2-4-19(7)9-5-8(12(13,14)15)18-11-16-6-17-20(9)11/h5-7H,2-4H2,1H3
InChIKeyDAXUGCCJNANYNH-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.28
Rot. Bonds2

About methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate

methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate (PubChem CID 86804825) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.26 g/mol. Its IUPAC name is methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate
PubChem CID86804825
Molecular FormulaC12H12F3N5O2
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Namemethyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C12H12F3N5O2/c1-22-10(21)7-3-2-4-19(7)9-5-8(12(13,14)15)18-11-16-6-17-20(9)11/h5-7H,2-4H2,1H3
InChIKeyDAXUGCCJNANYNH-UHFFFAOYSA-N
XLogP1.28
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate (CID 86804825) is methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate?
The InChIKey is DAXUGCCJNANYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c1-22-10(21)7-3-2-4-19(7)9-5-8(12(13,14)15)18-11-16-6-17-20(9)11/h5-7H,2-4H2,1H3.
What are the key properties of methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate?
methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate has a molecular weight of 315.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 86804825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).