5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C15H21F3N4 — CID 68739624

IUPAC5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(CCc1cn2ncnc2nc1C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C15H21F3N4/c1-10(7-14(2,3)4)5-6-11-8-22-13(19-9-20-22)21-12(11)15(16,17)18/h8-10H,5-7H2,1-4H3
InChIKeyKSAWTCUUQJOHDE-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.15
Rot. Bonds4

About 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68739624) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68739624
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(CCc1cn2ncnc2nc1C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C15H21F3N4/c1-10(7-14(2,3)4)5-6-11-8-22-13(19-9-20-22)21-12(11)15(16,17)18/h8-10H,5-7H2,1-4H3
InChIKeyKSAWTCUUQJOHDE-UHFFFAOYSA-N
XLogP4.15
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68739624) is 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CC(CCc1cn2ncnc2nc1C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KSAWTCUUQJOHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4/c1-10(7-14(2,3)4)5-6-11-8-22-13(19-9-20-22)21-12(11)15(16,17)18/h8-10H,5-7H2,1-4H3.
What are the key properties of 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 314.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68739624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).