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

C20H16ClF4N3O — CID 20724892

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

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

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 20724892) 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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID20724892
Molecular FormulaC20H16ClF4N3O
Molecular Weight425.81 g/mol
Exact Mass425.09
IUPAC Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CC(F)C1
InChIInChI=1S/C20H16ClF4N3O/c1-28-17(12-2-8-16(9-3-12)29-20(23,24)25)26-27-18(28)19(10-15(22)11-19)13-4-6-14(21)7-5-13/h2-9,15H,10-11H2,1H3
InChIKeyRYZJPQDKSATDCQ-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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 20724892) is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CC(F)C1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is RYZJPQDKSATDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c1-28-17(12-2-8-16(9-3-12)29-20(23,24)25)26-27-18(28)19(10-15(22)11-19)13-4-6-14(21)7-5-13/h2-9,15H,10-11H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4-methyl-5-[4-(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-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 20724892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).