3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole

C20H16ClF4N3O — CID 10387725

IUPAC3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIInChI=1S/C20H16ClF4N3O/c1-28-17(15-4-2-3-5-16(15)29-20(23,24)25)26-27-18(28)19(10-14(22)11-19)12-6-8-13(21)9-7-12/h2-9,14H,10-11H2,1H3
InChIKeyRSFCWELUCLOPFH-UHFFFAOYSA-N
MW425.81 g/mol
LogP5.45
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 10387725) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID10387725
Molecular FormulaC20H16ClF4N3O
Molecular Weight425.81 g/mol
Exact Mass425.09
IUPAC Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIInChI=1S/C20H16ClF4N3O/c1-28-17(15-4-2-3-5-16(15)29-20(23,24)25)26-27-18(28)19(10-14(22)11-19)12-6-8-13(21)9-7-12/h2-9,14H,10-11H2,1H3
InChIKeyRSFCWELUCLOPFH-UHFFFAOYSA-N
XLogP5.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 10387725) is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CC(F)C1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is RSFCWELUCLOPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c1-28-17(15-4-2-3-5-16(15)29-20(23,24)25)26-27-18(28)19(10-14(22)11-19)12-6-8-13(21)9-7-12/h2-9,14H,10-11H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 425.81 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 10387725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).