3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

C20H16Cl2F3N3OS — CID 17304264

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F3N3OS/c1-2-8-28-18(11-29-15-5-3-4-14(10-15)20(23,24)25)26-27-19(28)30-12-13-6-7-16(21)17(22)9-13/h2-7,9-10H,1,8,11-12H2
InChIKeyZGWZTGDIUFIZHY-UHFFFAOYSA-N
MW474.34 g/mol
LogP6.66
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (PubChem CID 17304264) has the molecular formula C20H16Cl2F3N3OS and a molecular weight of 474.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
PubChem CID17304264
Molecular FormulaC20H16Cl2F3N3OS
Molecular Weight474.34 g/mol
Exact Mass473.03
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F3N3OS/c1-2-8-28-18(11-29-15-5-3-4-14(10-15)20(23,24)25)26-27-19(28)30-12-13-6-7-16(21)17(22)9-13/h2-7,9-10H,1,8,11-12H2
InChIKeyZGWZTGDIUFIZHY-UHFFFAOYSA-N
XLogP6.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 3744425
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305549
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17304278
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 21164336
N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164486
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17384031
N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164520
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21164510
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
N-(3-methoxyphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21164502
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole (CID 17304264) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
The InChIKey is ZGWZTGDIUFIZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3OS/c1-2-8-28-18(11-29-15-5-3-4-14(10-15)20(23,24)25)26-27-19(28)30-12-13-6-7-16(21)17(22)9-13/h2-7,9-10H,1,8,11-12H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole has a molecular weight of 474.34 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole is sourced from PubChem (CID 17304264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).