7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C18H19F3N4 — CID 57490893

IUPAC7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCC(CC)c1c(-c2c(F)cc(F)cc2F)c(C)nc2ncnn12
InChIInChI=1S/C18H19F3N4/c1-4-6-11(5-2)17-15(10(3)24-18-22-9-23-25(17)18)16-13(20)7-12(19)8-14(16)21/h7-9,11H,4-6H2,1-3H3
InChIKeyUDXDSIJQVHXNON-UHFFFAOYSA-N
MW348.37 g/mol
LogP4.81
Rot. Bonds5

About 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 57490893) has the molecular formula C18H19F3N4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID57490893
Molecular FormulaC18H19F3N4
Molecular Weight348.37 g/mol
Exact Mass348.16
IUPAC Name7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCC(CC)c1c(-c2c(F)cc(F)cc2F)c(C)nc2ncnn12
InChIInChI=1S/C18H19F3N4/c1-4-6-11(5-2)17-15(10(3)24-18-22-9-23-25(17)18)16-13(20)7-12(19)8-14(16)21/h7-9,11H,4-6H2,1-3H3
InChIKeyUDXDSIJQVHXNON-UHFFFAOYSA-N
XLogP4.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 57490893) is 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCCC(CC)c1c(-c2c(F)cc(F)cc2F)c(C)nc2ncnn12.
What is the InChIKey of 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UDXDSIJQVHXNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4/c1-4-6-11(5-2)17-15(10(3)24-18-22-9-23-25(17)18)16-13(20)7-12(19)8-14(16)21/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 348.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexan-3-yl-5-methyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 57490893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).