3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole

C19H19Cl2N3OS — CID 17304643

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCc1cc(C)cc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)c1
InChIInChI=1S/C19H19Cl2N3OS/c1-12-6-13(2)8-15(7-12)25-10-18-22-23-19(24(18)3)26-11-14-4-5-16(20)17(21)9-14/h4-9H,10-11H2,1-3H3
InChIKeyZRVMQJMXFZXXAX-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.61
Rot. Bonds6

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole (PubChem CID 17304643) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
PubChem CID17304643
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCc1cc(C)cc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)c1
InChIInChI=1S/C19H19Cl2N3OS/c1-12-6-13(2)8-15(7-12)25-10-18-22-23-19(24(18)3)26-11-14-4-5-16(20)17(21)9-14/h4-9H,10-11H2,1-3H3
InChIKeyZRVMQJMXFZXXAX-UHFFFAOYSA-N
XLogP5.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 21165868
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
3-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17383120
3-[(3,5-dimethylphenoxy)methyl]-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 21165865
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole
CID 21165100
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole (CID 17304643) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole is Cc1cc(C)cc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is ZRVMQJMXFZXXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-12-6-13(2)8-15(7-12)25-10-18-22-23-19(24(18)3)26-11-14-4-5-16(20)17(21)9-14/h4-9H,10-11H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 408.35 g/mol, XLogP of 5.61, 6 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]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17304643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).