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

C19H18F3N3O3S — CID 58243711

IUPAC4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2S(C)(=O)=O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H18F3N3O3S/c1-19(2,28-16-13(21)9-11(20)10-14(16)22)18-24-23-17(25(18)3)12-7-5-6-8-15(12)29(4,26)27/h5-10H,1-4H3
InChIKeyCFVVXUZGUPJQLF-UHFFFAOYSA-N
MW425.43 g/mol
LogP3.62
Rot. Bonds5

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

4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243711) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243711
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2S(C)(=O)=O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H18F3N3O3S/c1-19(2,28-16-13(21)9-11(20)10-14(16)22)18-24-23-17(25(18)3)12-7-5-6-8-15(12)29(4,26)27/h5-10H,1-4H3
InChIKeyCFVVXUZGUPJQLF-UHFFFAOYSA-N
XLogP3.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243711) is 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2ccccc2S(C)(=O)=O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is CFVVXUZGUPJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-19(2,28-16-13(21)9-11(20)10-14(16)22)18-24-23-17(25(18)3)12-7-5-6-8-15(12)29(4,26)27/h5-10H,1-4H3.
What are the key properties of 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 425.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylsulfonylphenyl)-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).