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

C18H17N3O6S — CID 42730160

IUPAC1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C18H17N3O6S/c1-24-9-10-25-18-19-17(13-7-8-15-16(11-13)27-12-26-15)21(20-18)28(22,23)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyFTSZSJSOGZQYPG-UHFFFAOYSA-N
MW403.42 g/mol
LogP1.94
Rot. Bonds7

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

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole (PubChem CID 42730160) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
PubChem CID42730160
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Name1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C18H17N3O6S/c1-24-9-10-25-18-19-17(13-7-8-15-16(11-13)27-12-26-15)21(20-18)28(22,23)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyFTSZSJSOGZQYPG-UHFFFAOYSA-N
XLogP1.94
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.94
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

5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730159
[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
1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
CID 42730228
[5-(1,3-benzodioxol-5-yl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 42730123
[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730068
1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
CID 42729690
2-(1,3-benzodioxol-5-yl)-6-(2-methoxyethoxy)imidazo[1,2-b]pyridazine
CID 11771382
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-chloro-2-phenylacetamide
CID 42778476
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole (CID 42730160) is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole is COCCOc1nc(-c2ccc3c(c2)OCO3)n(S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole?
The InChIKey is FTSZSJSOGZQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-24-9-10-25-18-19-17(13-7-8-15-16(11-13)27-12-26-15)21(20-18)28(22,23)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole?
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole has a molecular weight of 403.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole is sourced from PubChem (CID 42730160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).