4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide

C18H20N4O4S2 — CID 34436299

IUPAC4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
SMILESC=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H20N4O4S2/c1-3-9-22-17(16-8-10-25-13(16)2)20-21-18(22)27-12-11-26-14-4-6-15(7-5-14)28(19,23)24/h3-8,10H,1,9,11-12H2,2H3,(H2,19,23,24)
InChIKeyHSTKOXHORDLYOY-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.85
Rot. Bonds9

About 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide

4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide (PubChem CID 34436299) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
PubChem CID34436299
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
SMILESC=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccoc1C
InChIInChI=1S/C18H20N4O4S2/c1-3-9-22-17(16-8-10-25-13(16)2)20-21-18(22)27-12-11-26-14-4-6-15(7-5-14)28(19,23)24/h3-8,10H,1,9,11-12H2,2H3,(H2,19,23,24)
InChIKeyHSTKOXHORDLYOY-UHFFFAOYSA-N
XLogP2.85
TPSA113.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866
3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60593231
N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60529331
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42382696
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
3-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60585581
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 61468859
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 16599744
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 97225861

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide (CID 34436299) is 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide is C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccoc1C.
What is the InChIKey of 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
The InChIKey is HSTKOXHORDLYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-3-9-22-17(16-8-10-25-13(16)2)20-21-18(22)27-12-11-26-14-4-6-15(7-5-14)28(19,23)24/h3-8,10H,1,9,11-12H2,2H3,(H2,19,23,24).
What are the key properties of 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide?
4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide has a molecular weight of 420.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 34436299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).