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

C18H14Cl2F3N3OS — CID 17304867

IUPAC3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14Cl2F3N3OS/c1-26-16(9-27-15-8-13(19)5-6-14(15)20)24-25-17(26)28-10-11-3-2-4-12(7-11)18(21,22)23/h2-8H,9-10H2,1H3
InChIKeyVEAONKKRGUXYJW-UHFFFAOYSA-N
MW448.30 g/mol
LogP6.01
Rot. Bonds6

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

3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 17304867) has the molecular formula C18H14Cl2F3N3OS and a molecular weight of 448.30 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID17304867
Molecular FormulaC18H14Cl2F3N3OS
Molecular Weight448.30 g/mol
Exact Mass447.02
IUPAC Name3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14Cl2F3N3OS/c1-26-16(9-27-15-8-13(19)5-6-14(15)20)24-25-17(26)28-10-11-3-2-4-12(7-11)18(21,22)23/h2-8H,9-10H2,1H3
InChIKeyVEAONKKRGUXYJW-UHFFFAOYSA-N
XLogP6.01
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164323
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21167052
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
2-(2-chlorophenyl)-4-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21166930
3-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17383120
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30396108
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17266220
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2394303

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 17304867) is 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is VEAONKKRGUXYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3OS/c1-26-16(9-27-15-8-13(19)5-6-14(15)20)24-25-17(26)28-10-11-3-2-4-12(7-11)18(21,22)23/h2-8H,9-10H2,1H3.
What are the key properties of 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 448.30 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17304867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).