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

C19H18Cl2F3N3O — CID 67024503

IUPAC3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O.ClH/c1-18(2,27-13-10-8-12(20)9-11-13)17-25-24-16(26(17)3)14-6-4-5-7-15(14)19(21,22)23;/h4-11H,1-3H3;1H
InChIKeyLMVHHPHQXHTANY-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.89
Rot. Bonds4

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

3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride (PubChem CID 67024503) has the molecular formula C19H18Cl2F3N3O and a molecular weight of 432.27 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
PubChem CID67024503
Molecular FormulaC19H18Cl2F3N3O
Molecular Weight432.27 g/mol
Exact Mass431.08
IUPAC Name3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride
SMILESCl.Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3N3O.ClH/c1-18(2,27-13-10-8-12(20)9-11-13)17-25-24-16(26(17)3)14-6-4-5-7-15(14)19(21,22)23;/h4-11H,1-3H3;1H
InChIKeyLMVHHPHQXHTANY-UHFFFAOYSA-N
XLogP5.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 55.89
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
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-(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
3-[2-(4-Chloro-2,6-difluorophenoxy)propan-2-yl]-5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 56941836
3-(2-Fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 56941969
Potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
CID 52945850
Potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate
CID 52945886

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride (CID 67024503) is 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride is Cl.Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
The InChIKey is LMVHHPHQXHTANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O.ClH/c1-18(2,27-13-10-8-12(20)9-11-13)17-25-24-16(26(17)3)14-6-4-5-7-15(14)19(21,22)23;/h4-11H,1-3H3;1H.
What are the key properties of 3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride?
3-[2-(4-chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride has a molecular weight of 432.27 g/mol, XLogP of 5.89, 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)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 67024503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).