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

C18H14F5N3O — CID 58243509

IUPAC3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2c(F)cccc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H14F5N3O/c1-18(2,27-15-12(22)7-9(19)8-13(15)23)17-25-24-16(26(17)3)14-10(20)5-4-6-11(14)21/h4-8H,1-3H3
InChIKeyBMUSHGFDNYQONC-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.49
Rot. Bonds4

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

3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243509) has the molecular formula C18H14F5N3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243509
Molecular FormulaC18H14F5N3O
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC Name3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2c(F)cccc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H14F5N3O/c1-18(2,27-15-12(22)7-9(19)8-13(15)23)17-25-24-16(26(17)3)14-10(20)5-4-6-11(14)21/h4-8H,1-3H3
InChIKeyBMUSHGFDNYQONC-UHFFFAOYSA-N
XLogP4.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243509) is 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2c(F)cccc2F)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is BMUSHGFDNYQONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O/c1-18(2,27-15-12(22)7-9(19)8-13(15)23)17-25-24-16(26(17)3)14-10(20)5-4-6-11(14)21/h4-8H,1-3H3.
What are the key properties of 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 383.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).