(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C8H9F2N4O2- — CID 135568935

IUPAC(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC[C@H]1C[C@@H](C(F)F)n2nc(C(=O)[O-])nc2N1
InChIInChI=1S/C8H10F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h3-5H,2H2,1H3,(H,15,16)(H,11,12,13)/p-1/t3-,4-/m0/s1
InChIKeyXYHOJJYLZCLYCM-IMJSIDKUSA-M
MW231.18 g/mol
LogP-0.35
Rot. Bonds2

About (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135568935) has the molecular formula C8H9F2N4O2- and a molecular weight of 231.18 g/mol. Its IUPAC name is (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135568935
Molecular FormulaC8H9F2N4O2-
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC[C@H]1C[C@@H](C(F)F)n2nc(C(=O)[O-])nc2N1
InChIInChI=1S/C8H10F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h3-5H,2H2,1H3,(H,15,16)(H,11,12,13)/p-1/t3-,4-/m0/s1
InChIKeyXYHOJJYLZCLYCM-IMJSIDKUSA-M
XLogP-0.35
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 135568935) is (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)[O-])nc2N1.
What is the InChIKey of (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XYHOJJYLZCLYCM-IMJSIDKUSA-M. The full InChI is InChI=1S/C8H10F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h3-5H,2H2,1H3,(H,15,16)(H,11,12,13)/p-1/t3-,4-/m0/s1.
What are the key properties of (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 231.18 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135568935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).