3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole

C19H18Cl2FN3OS — CID 17302431

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2ccc(Cl)cc2C)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C19H18Cl2FN3OS/c1-3-25-18(10-26-17-7-5-14(20)8-12(17)2)23-24-19(25)27-11-13-4-6-15(22)9-16(13)21/h4-9H,3,10-11H2,1-2H3
InChIKeyRZIFDRHOWZYGSI-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.92
Rot. Bonds7

About 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 17302431) has the molecular formula C19H18Cl2FN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
PubChem CID17302431
Molecular FormulaC19H18Cl2FN3OS
Molecular Weight426.34 g/mol
Exact Mass425.05
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2ccc(Cl)cc2C)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C19H18Cl2FN3OS/c1-3-25-18(10-26-17-7-5-14(20)8-12(17)2)23-24-19(25)27-11-13-4-6-15(22)9-16(13)21/h4-9H,3,10-11H2,1-2H3
InChIKeyRZIFDRHOWZYGSI-UHFFFAOYSA-N
XLogP5.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17263604
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166406
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 126356402
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 19633964

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole (CID 17302431) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole is CCn1c(COc2ccc(Cl)cc2C)nnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is RZIFDRHOWZYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3OS/c1-3-25-18(10-26-17-7-5-14(20)8-12(17)2)23-24-19(25)27-11-13-4-6-15(22)9-16(13)21/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 426.34 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 17302431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).