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

C21H21ClFN3OS — CID 21166406

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-4-10-26-20(12-27-19-7-5-6-14(2)15(19)3)24-25-21(26)28-13-16-8-9-17(23)11-18(16)22/h4-9,11H,1,10,12-13H2,2-3H3
InChIKeyOOGMHRVGRDVOKZ-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.74
Rot. Bonds8

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

3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 21166406) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID21166406
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3OS/c1-4-10-26-20(12-27-19-7-5-6-14(2)15(19)3)24-25-21(26)28-13-16-8-9-17(23)11-18(16)22/h4-9,11H,1,10,12-13H2,2-3H3
InChIKeyOOGMHRVGRDVOKZ-UHFFFAOYSA-N
XLogP5.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.74
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]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166405
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634037
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634131
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
N-(2,4-difluorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166518
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634675
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 21166406) is 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is OOGMHRVGRDVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c1-4-10-26-20(12-27-19-7-5-6-14(2)15(19)3)24-25-21(26)28-13-16-8-9-17(23)11-18(16)22/h4-9,11H,1,10,12-13H2,2-3H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 417.94 g/mol, XLogP of 5.74, 8 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-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 21166406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).