3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole

C20H21Cl2N3OS — CID 4987091

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2c(C)cccc2C)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N3OS/c1-4-25-18(11-26-19-13(2)6-5-7-14(19)3)23-24-20(25)27-12-15-8-9-16(21)10-17(15)22/h5-10H,4,11-12H2,1-3H3
InChIKeyXAUIVWVSFASGDR-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.09
Rot. Bonds7

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole (PubChem CID 4987091) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
PubChem CID4987091
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2c(C)cccc2C)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N3OS/c1-4-25-18(11-26-19-13(2)6-5-7-14(19)3)23-24-20(25)27-12-15-8-9-16(21)10-17(15)22/h5-10H,4,11-12H2,1-3H3
InChIKeyXAUIVWVSFASGDR-UHFFFAOYSA-N
XLogP6.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21167052
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333000
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
CID 5126743

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole (CID 4987091) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole is CCn1c(COc2c(C)cccc2C)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
The InChIKey is XAUIVWVSFASGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-4-25-18(11-26-19-13(2)6-5-7-14(19)3)23-24-20(25)27-12-15-8-9-16(21)10-17(15)22/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole has a molecular weight of 422.38 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 4987091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).