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

C22H15ClF3N3O — CID 11582768

IUPAC3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O/c1-29-20(27-28-21(29)18-4-2-3-5-19(18)22(24,25)26)14-6-10-16(11-7-14)30-17-12-8-15(23)9-13-17/h2-13H,1H3
InChIKeyYTHVYFZAJHQZDM-UHFFFAOYSA-N
MW429.83 g/mol
LogP6.61
Rot. Bonds4

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

3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 11582768) has the molecular formula C22H15ClF3N3O and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID11582768
Molecular FormulaC22H15ClF3N3O
Molecular Weight429.83 g/mol
Exact Mass429.09
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nnc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H15ClF3N3O/c1-29-20(27-28-21(29)18-4-2-3-5-19(18)22(24,25)26)14-6-10-16(11-7-14)30-17-12-8-15(23)9-13-17/h2-13H,1H3
InChIKeyYTHVYFZAJHQZDM-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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Related Compounds

3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
3-(4-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11538963
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 11742158
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(3-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 44576637
3-(1-(4-chlorophenyl)cyclobutyl)-5-(4-cyclopropoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 44576707
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-phenoxyphenyl)-4H-1,2,4-triazole
CID 44576802
3-(4-((4-chlorophenoxy)methyl)bicyclo[2.2.2]octan-1-yl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazole
CID 54587090
11beta-HSD1-IN-1
CID 44601374
3-(2-Chlorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941834
3-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 56941835

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 11582768) is 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nnc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is YTHVYFZAJHQZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O/c1-29-20(27-28-21(29)18-4-2-3-5-19(18)22(24,25)26)14-6-10-16(11-7-14)30-17-12-8-15(23)9-13-17/h2-13H,1H3.
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-(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-[4-(4-chlorophenoxy)phenyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11582768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).