3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

C21H16ClF6N3O — CID 10412682

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H16ClF6N3O/c22-15-6-4-14(5-7-15)19(10-1-11-19)18-30-29-17(31(18)12-20(23,24)25)13-2-8-16(9-3-13)32-21(26,27)28/h2-9H,1,10-12H2
InChIKeySMRHHPXBMBVATP-UHFFFAOYSA-N
MW475.82 g/mol
LogP6.53
Rot. Bonds5

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 10412682) has the molecular formula C21H16ClF6N3O and a molecular weight of 475.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID10412682
Molecular FormulaC21H16ClF6N3O
Molecular Weight475.82 g/mol
Exact Mass475.09
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESFC(F)(F)Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H16ClF6N3O/c22-15-6-4-14(5-7-15)19(10-1-11-19)18-30-29-17(31(18)12-20(23,24)25)13-2-8-16(9-3-13)32-21(26,27)28/h2-9H,1,10-12H2
InChIKeySMRHHPXBMBVATP-UHFFFAOYSA-N
XLogP6.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 56.53
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)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 10412682) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is FC(F)(F)Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is SMRHHPXBMBVATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N3O/c22-15-6-4-14(5-7-15)19(10-1-11-19)18-30-29-17(31(18)12-20(23,24)25)13-2-8-16(9-3-13)32-21(26,27)28/h2-9H,1,10-12H2.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 475.82 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-4-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 10412682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).