3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

C21H19F4N3O — CID 24941247

IUPAC3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
InChIKeyBDLBQEJTZWWSND-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.64
Rot. Bonds5

About 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole

3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 24941247) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID24941247
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3
InChIKeyBDLBQEJTZWWSND-UHFFFAOYSA-N
XLogP5.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 24941247) is 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is CC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is BDLBQEJTZWWSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O/c1-13(2)28-18(14-3-9-17(10-4-14)29-21(23,24)25)26-27-19(28)20(11-12-20)15-5-7-16(22)8-6-15/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole?
3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 405.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 24941247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).