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

C8H5F2N4O2- — CID 7256206

IUPAC7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C(F)F)n2nc(C(=O)[O-])nc2n1
InChIInChI=1S/C8H6F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h2,5H,1H3,(H,15,16)/p-1
InChIKeyVIQHWADMQYGCLE-UHFFFAOYSA-M
MW227.15 g/mol
LogP-0.27
Rot. Bonds2

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

7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7256206) has the molecular formula C8H5F2N4O2- and a molecular weight of 227.15 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7256206
Molecular FormulaC8H5F2N4O2-
Molecular Weight227.15 g/mol
Exact Mass227.04
IUPAC Name7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C(F)F)n2nc(C(=O)[O-])nc2n1
InChIInChI=1S/C8H6F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h2,5H,1H3,(H,15,16)/p-1
InChIKeyVIQHWADMQYGCLE-UHFFFAOYSA-M
XLogP-0.27
TPSA83.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7256206) is 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C(F)F)n2nc(C(=O)[O-])nc2n1.
What is the InChIKey of 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is VIQHWADMQYGCLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h2,5H,1H3,(H,15,16)/p-1.
What are the key properties of 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 227.15 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).