3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C21H21Cl2N3OS — CID 19634675

IUPAC3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C21H21Cl2N3OS/c1-4-9-26-19(12-27-17-10-14(2)20(23)15(3)11-17)24-25-21(26)28-13-16-7-5-6-8-18(16)22/h4-8,10-11H,1,9,12-13H2,2-3H3
InChIKeyHFHIHJGXEFBRMX-UHFFFAOYSA-N
MW434.39 g/mol
LogP6.26
Rot. Bonds8

About 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19634675) has the molecular formula C21H21Cl2N3OS and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19634675
Molecular FormulaC21H21Cl2N3OS
Molecular Weight434.39 g/mol
Exact Mass433.08
IUPAC Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1ccccc1Cl
InChIInChI=1S/C21H21Cl2N3OS/c1-4-9-26-19(12-27-17-10-14(2)20(23)15(3)11-17)24-25-21(26)28-13-16-7-5-6-8-18(16)22/h4-8,10-11H,1,9,12-13H2,2-3H3
InChIKeyHFHIHJGXEFBRMX-UHFFFAOYSA-N
XLogP6.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 56.26
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-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671
3-[(3-methylphenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304480
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17305645
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17305549
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166406
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19213061
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19213086
ethyl 2-[[2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19213077
N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634720
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19634675) is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCc1ccccc1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is HFHIHJGXEFBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS/c1-4-9-26-19(12-27-17-10-14(2)20(23)15(3)11-17)24-25-21(26)28-13-16-7-5-6-8-18(16)22/h4-8,10-11H,1,9,12-13H2,2-3H3.
What are the key properties of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 434.39 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19634675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).