1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole

C19H20BrN3O4S — CID 42729690

IUPAC1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCCCOc1nc(-c2ccc(OC)cc2)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H20BrN3O4S/c1-3-4-13-27-19-21-18(14-5-9-16(26-2)10-6-14)23(22-19)28(24,25)17-11-7-15(20)8-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyAFCIUDWFYAPEBV-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.13
Rot. Bonds8

About 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole

1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 42729690) has the molecular formula C19H20BrN3O4S and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID42729690
Molecular FormulaC19H20BrN3O4S
Molecular Weight466.36 g/mol
Exact Mass465.04
IUPAC Name1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCCCOc1nc(-c2ccc(OC)cc2)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H20BrN3O4S/c1-3-4-13-27-19-21-18(14-5-9-16(26-2)10-6-14)23(22-19)28(24,25)17-11-7-15(20)8-12-17/h5-12H,3-4,13H2,1-2H3
InChIKeyAFCIUDWFYAPEBV-UHFFFAOYSA-N
XLogP4.13
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-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

5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730159
1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 42727518
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
CID 42729444
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
5-bromo-2-butyl-1-(4-methoxyphenyl)sulfonyl-3-methylindole
CID 135232793
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730160
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
1-(4-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
CID 871651
4-(4-bromophenyl)-2-ethyl-5-(4-methoxyphenyl)triazole
CID 71126308
3-ethoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 10268196

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole (CID 42729690) is 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole is CCCCOc1nc(-c2ccc(OC)cc2)n(S(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is AFCIUDWFYAPEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4S/c1-3-4-13-27-19-21-18(14-5-9-16(26-2)10-6-14)23(22-19)28(24,25)17-11-7-15(20)8-12-17/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole?
1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 466.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 42729690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).