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

C7H9F3N4 — CID 744110

IUPAC(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@H]1C[C@@H](C(F)(F)F)n2ncnc2N1
InChIInChI=1S/C7H9F3N4/c1-4-2-5(7(8,9)10)14-6(13-4)11-3-12-14/h3-5H,2H2,1H3,(H,11,12,13)/t4-,5-/m0/s1
InChIKeyRIKPLJUPVXHVAO-WHFBIAKZSA-N
MW206.17 g/mol
LogP1.59
Rot. Bonds

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

(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 744110) has the molecular formula C7H9F3N4 and a molecular weight of 206.17 g/mol. Its IUPAC name is (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID744110
Molecular FormulaC7H9F3N4
Molecular Weight206.17 g/mol
Exact Mass206.08
IUPAC Name(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@H]1C[C@@H](C(F)(F)F)n2ncnc2N1
InChIInChI=1S/C7H9F3N4/c1-4-2-5(7(8,9)10)14-6(13-4)11-3-12-14/h3-5H,2H2,1H3,(H,11,12,13)/t4-,5-/m0/s1
InChIKeyRIKPLJUPVXHVAO-WHFBIAKZSA-N
XLogP1.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 744110) is (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is C[C@H]1C[C@@H](C(F)(F)F)n2ncnc2N1.
What is the InChIKey of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RIKPLJUPVXHVAO-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9F3N4/c1-4-2-5(7(8,9)10)14-6(13-4)11-3-12-14/h3-5H,2H2,1H3,(H,11,12,13)/t4-,5-/m0/s1.
What are the key properties of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 206.17 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 744110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).