5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole

C18H16BrN3O6S — CID 42730159

IUPAC5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C18H16BrN3O6S/c1-25-8-9-26-18-20-17(12-2-7-15-16(10-12)28-11-27-15)22(21-18)29(23,24)14-5-3-13(19)4-6-14/h2-7,10H,8-9,11H2,1H3
InChIKeyDRQZWHDLMLYJLI-UHFFFAOYSA-N
MW482.31 g/mol
LogP2.70
Rot. Bonds7

About 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole

5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole (PubChem CID 42730159) has the molecular formula C18H16BrN3O6S and a molecular weight of 482.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
PubChem CID42730159
Molecular FormulaC18H16BrN3O6S
Molecular Weight482.31 g/mol
Exact Mass480.99
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C18H16BrN3O6S/c1-25-8-9-26-18-20-17(12-2-7-15-16(10-12)28-11-27-15)22(21-18)29(23,24)14-5-3-13(19)4-6-14/h2-7,10H,8-9,11H2,1H3
InChIKeyDRQZWHDLMLYJLI-UHFFFAOYSA-N
XLogP2.70
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730160
1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
CID 42729690
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
2-(1,3-benzodioxol-5-yl)-6-(2-methoxyethoxy)imidazo[1,2-b]pyridazine
CID 11771382
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
N-(2-methoxyethoxy)-1,3-benzodioxole-5-sulfonamide
CID 110642725
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloropropanamide
CID 42778478
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
5-(1,3-benzodioxol-5-yl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-N-[(2-methoxyethylamino)-methylidene-oxo-λ6-sulfanyl]pyrimidin-4-amine
CID 163661146

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole (CID 42730159) is 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole is COCCOc1nc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole?
The InChIKey is DRQZWHDLMLYJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O6S/c1-25-8-9-26-18-20-17(12-2-7-15-16(10-12)28-11-27-15)22(21-18)29(23,24)14-5-3-13(19)4-6-14/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole?
5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole has a molecular weight of 482.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole is sourced from PubChem (CID 42730159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).