6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C15H9F6N3O — CID 87178674

IUPAC6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(-c2ccc3nnc(C(F)(F)F)n3c2)ccc1OC(F)(F)F
InChIInChI=1S/C15H9F6N3O/c1-8-6-9(2-4-11(8)25-15(19,20)21)10-3-5-12-22-23-13(14(16,17)18)24(12)7-10/h2-7H,1H3
InChIKeyDMZBMJWTESKAEY-UHFFFAOYSA-N
MW361.25 g/mol
LogP4.62
Rot. Bonds2

About 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 87178674) has the molecular formula C15H9F6N3O and a molecular weight of 361.25 g/mol. Its IUPAC name is 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID87178674
Molecular FormulaC15H9F6N3O
Molecular Weight361.25 g/mol
Exact Mass361.06
IUPAC Name6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(-c2ccc3nnc(C(F)(F)F)n3c2)ccc1OC(F)(F)F
InChIInChI=1S/C15H9F6N3O/c1-8-6-9(2-4-11(8)25-15(19,20)21)10-3-5-12-22-23-13(14(16,17)18)24(12)7-10/h2-7H,1H3
InChIKeyDMZBMJWTESKAEY-UHFFFAOYSA-N
XLogP4.62
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 87178674) is 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Cc1cc(-c2ccc3nnc(C(F)(F)F)n3c2)ccc1OC(F)(F)F.
What is the InChIKey of 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is DMZBMJWTESKAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O/c1-8-6-9(2-4-11(8)25-15(19,20)21)10-3-5-12-22-23-13(14(16,17)18)24(12)7-10/h2-7H,1H3.
What are the key properties of 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 361.25 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 87178674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).