4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine

C18H14F6N4O — CID 58243709

IUPAC4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
SMILESCn1c(-c2ccncc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H14F6N4O/c1-17(2,29-14-12(20)6-9(19)7-13(14)21)16-27-26-15(28(16)3)10-4-5-25-8-11(10)18(22,23)24/h4-8H,1-3H3
InChIKeyCDDAKCIXRJBKNF-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.63
Rot. Bonds4

About 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine

4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine (PubChem CID 58243709) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
PubChem CID58243709
Molecular FormulaC18H14F6N4O
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine
SMILESCn1c(-c2ccncc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H14F6N4O/c1-17(2,29-14-12(20)6-9(19)7-13(14)21)16-27-26-15(28(16)3)10-4-5-25-8-11(10)18(22,23)24/h4-8H,1-3H3
InChIKeyCDDAKCIXRJBKNF-UHFFFAOYSA-N
XLogP4.63
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine (CID 58243709) is 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine is Cn1c(-c2ccncc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is CDDAKCIXRJBKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O/c1-17(2,29-14-12(20)6-9(19)7-13(14)21)16-27-26-15(28(16)3)10-4-5-25-8-11(10)18(22,23)24/h4-8H,1-3H3.
What are the key properties of 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine?
4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 416.33 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 58243709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).