3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C22H15ClF3N3O — CID 11618832

IUPAC3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2Oc2ccc(Cl)cc2)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O/c1-29-20(16-6-2-4-8-18(16)22(24,25)26)27-28-21(29)17-7-3-5-9-19(17)30-15-12-10-14(23)11-13-15/h2-13H,1H3
InChIKeyUHUOSJYWUHGRMS-UHFFFAOYSA-N
MW429.83 g/mol
LogP6.61
Rot. Bonds4

About 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11618832) has the molecular formula C22H15ClF3N3O and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11618832
Molecular FormulaC22H15ClF3N3O
Molecular Weight429.83 g/mol
Exact Mass429.09
IUPAC Name3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2Oc2ccc(Cl)cc2)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O/c1-29-20(16-6-2-4-8-18(16)22(24,25)26)27-28-21(29)17-7-3-5-9-19(17)30-15-12-10-14(23)11-13-15/h2-13H,1H3
InChIKeyUHUOSJYWUHGRMS-UHFFFAOYSA-N
XLogP6.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11618832) is 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2Oc2ccc(Cl)cc2)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is UHUOSJYWUHGRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O/c1-29-20(16-6-2-4-8-18(16)22(24,25)26)27-28-21(29)17-7-3-5-9-19(17)30-15-12-10-14(23)11-13-15/h2-13H,1H3.
What are the key properties of 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 429.83 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11618832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).