methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C13H8F2N4O2 — CID 103200416

IUPACmethyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(-c3ccc(F)c(F)c3)n2n1
InChIInChI=1S/C13H8F2N4O2/c1-21-12(20)11-17-13-16-5-4-10(19(13)18-11)7-2-3-8(14)9(15)6-7/h2-6H,1H3
InChIKeyVJEYSRBQCBIHOL-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.86
Rot. Bonds2

About methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 103200416) has the molecular formula C13H8F2N4O2 and a molecular weight of 290.23 g/mol. Its IUPAC name is methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID103200416
Molecular FormulaC13H8F2N4O2
Molecular Weight290.23 g/mol
Exact Mass290.06
IUPAC Namemethyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(-c3ccc(F)c(F)c3)n2n1
InChIInChI=1S/C13H8F2N4O2/c1-21-12(20)11-17-13-16-5-4-10(19(13)18-11)7-2-3-8(14)9(15)6-7/h2-6H,1H3
InChIKeyVJEYSRBQCBIHOL-UHFFFAOYSA-N
XLogP1.86
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 103200416) is methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nccc(-c3ccc(F)c(F)c3)n2n1.
What is the InChIKey of methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VJEYSRBQCBIHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O2/c1-21-12(20)11-17-13-16-5-4-10(19(13)18-11)7-2-3-8(14)9(15)6-7/h2-6H,1H3.
What are the key properties of methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 290.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 103200416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).