4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole

C18H13F6N3O — CID 58243527

IUPAC4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole
SMILESCn1c(-c2c(F)cc(F)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H13F6N3O/c1-18(2,28-15-12(23)6-9(20)7-13(15)24)17-26-25-16(27(17)3)14-10(21)4-8(19)5-11(14)22/h4-7H,1-3H3
InChIKeyORUVPLPCAYLYER-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.63
Rot. Bonds4

About 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole

4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole (PubChem CID 58243527) has the molecular formula C18H13F6N3O and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole
PubChem CID58243527
Molecular FormulaC18H13F6N3O
Molecular Weight401.31 g/mol
Exact Mass401.10
IUPAC Name4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole
SMILESCn1c(-c2c(F)cc(F)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H13F6N3O/c1-18(2,28-15-12(23)6-9(20)7-13(15)24)17-26-25-16(27(17)3)14-10(21)4-8(19)5-11(14)22/h4-7H,1-3H3
InChIKeyORUVPLPCAYLYER-UHFFFAOYSA-N
XLogP4.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole (CID 58243527) is 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole is Cn1c(-c2c(F)cc(F)cc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole?
The InChIKey is ORUVPLPCAYLYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3O/c1-18(2,28-15-12(23)6-9(20)7-13(15)24)17-26-25-16(27(17)3)14-10(21)4-8(19)5-11(14)22/h4-7H,1-3H3.
What are the key properties of 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole?
4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole has a molecular weight of 401.31 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-5-(2,4,6-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 58243527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).