4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

C17H21FN4O2S2 — CID 59438815

IUPAC4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCC=C(C)C
InChIInChI=1S/C17H21FN4O2S2/c1-4-10-22-16(20-21-17(22)25-11-9-13(2)3)12-19-26(23,24)15-7-5-14(18)6-8-15/h4-9,19H,1,10-12H2,2-3H3
InChIKeyWQVZPUALCRMZKW-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.14
Rot. Bonds9

About 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 59438815) has the molecular formula C17H21FN4O2S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID59438815
Molecular FormulaC17H21FN4O2S2
Molecular Weight396.51 g/mol
Exact Mass396.11
IUPAC Name4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCC=C(C)C
InChIInChI=1S/C17H21FN4O2S2/c1-4-10-22-16(20-21-17(22)25-11-9-13(2)3)12-19-26(23,24)15-7-5-14(18)6-8-15/h4-9,19H,1,10-12H2,2-3H3
InChIKeyWQVZPUALCRMZKW-UHFFFAOYSA-N
XLogP3.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 59438815) is 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is C=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCC=C(C)C.
What is the InChIKey of 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is WQVZPUALCRMZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S2/c1-4-10-22-16(20-21-17(22)25-11-9-13(2)3)12-19-26(23,24)15-7-5-14(18)6-8-15/h4-9,19H,1,10-12H2,2-3H3.
What are the key properties of 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-(3-methylbut-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 59438815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).