6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C17H16F3N3O — CID 66849611

IUPAC6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(C)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIInChI=1S/C17H16F3N3O/c1-16(2,3)24-13-7-4-11(5-8-13)12-6-9-14-21-22-15(17(18,19)20)23(14)10-12/h4-10H,1-3H3
InChIKeyLPNHRDRHDGGUKJ-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.59
Rot. Bonds2

About 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66849611) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66849611
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)(C)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIInChI=1S/C17H16F3N3O/c1-16(2,3)24-13-7-4-11(5-8-13)12-6-9-14-21-22-15(17(18,19)20)23(14)10-12/h4-10H,1-3H3
InChIKeyLPNHRDRHDGGUKJ-UHFFFAOYSA-N
XLogP4.59
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 66849611) is 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CC(C)(C)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is LPNHRDRHDGGUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-16(2,3)24-13-7-4-11(5-8-13)12-6-9-14-21-22-15(17(18,19)20)23(14)10-12/h4-10H,1-3H3.
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 335.33 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66849611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).