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

C18H16F3N3O — CID 58243544

IUPAC3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2F)nnc1C(C)(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H16F3N3O/c1-18(2,25-13-7-4-11(19)5-8-13)17-23-22-16(24(17)3)14-9-6-12(20)10-15(14)21/h4-10H,1-3H3
InChIKeyLFQDZHQOKUKMQG-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.21
Rot. Bonds4

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

3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 58243544) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole
PubChem CID58243544
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2F)nnc1C(C)(C)Oc1ccc(F)cc1
InChIInChI=1S/C18H16F3N3O/c1-18(2,25-13-7-4-11(19)5-8-13)17-23-22-16(24(17)3)14-9-6-12(20)10-15(14)21/h4-10H,1-3H3
InChIKeyLFQDZHQOKUKMQG-UHFFFAOYSA-N
XLogP4.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole (CID 58243544) is 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(F)cc2F)nnc1C(C)(C)Oc1ccc(F)cc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is LFQDZHQOKUKMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-18(2,25-13-7-4-11(19)5-8-13)17-23-22-16(24(17)3)14-9-6-12(20)10-15(14)21/h4-10H,1-3H3.
What are the key properties of 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole?
3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 347.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-5-[2-(4-fluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 58243544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).