3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C20H20BrN3O2S — CID 4665547

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2OC)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O2S/c1-3-12-24-19(13-26-18-7-5-4-6-17(18)25-2)22-23-20(24)27-14-15-8-10-16(21)11-9-15/h3-11H,1,12-14H2,2H3
InChIKeyAMGLHPGHHMMVJH-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.11
Rot. Bonds9

About 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 4665547) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID4665547
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2OC)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O2S/c1-3-12-24-19(13-26-18-7-5-4-6-17(18)25-2)22-23-20(24)27-14-15-8-10-16(21)11-9-15/h3-11H,1,12-14H2,2H3
InChIKeyAMGLHPGHHMMVJH-UHFFFAOYSA-N
XLogP5.11
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-[(4-bromophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643474
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 5170068
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166405
3-benzyl-5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 34566133
N-(4-bromo-2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126352531
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 7868962
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366909

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 4665547) is 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccccc2OC)nnc1SCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is AMGLHPGHHMMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-3-12-24-19(13-26-18-7-5-4-6-17(18)25-2)22-23-20(24)27-14-15-8-10-16(21)11-9-15/h3-11H,1,12-14H2,2H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 446.37 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 4665547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).