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

C16H19FN4O2S2 — CID 59438734

IUPAC4-fluoro-N-[[5-(2-methylprop-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
InChIInChI=1S/C16H19FN4O2S2/c1-4-9-21-15(19-20-16(21)24-11-12(2)3)10-18-25(22,23)14-7-5-13(17)6-8-14/h4-8,18H,1-2,9-11H2,3H3
InChIKeyKAIIUHFTSXMSEZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.75
Rot. Bonds9

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

4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 59438734) has the molecular formula C16H19FN4O2S2 and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID59438734
Molecular FormulaC16H19FN4O2S2
Molecular Weight382.49 g/mol
Exact Mass382.09
IUPAC Name4-fluoro-N-[[5-(2-methylprop-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
InChIInChI=1S/C16H19FN4O2S2/c1-4-9-21-15(19-20-16(21)24-11-12(2)3)10-18-25(22,23)14-7-5-13(17)6-8-14/h4-8,18H,1-2,9-11H2,3H3
InChIKeyKAIIUHFTSXMSEZ-UHFFFAOYSA-N
XLogP2.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.75
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-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 59438734) is 4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[5-(2-methylprop-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.
What is the InChIKey of 4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is KAIIUHFTSXMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S2/c1-4-9-21-15(19-20-16(21)24-11-12(2)3)10-18-25(22,23)14-7-5-13(17)6-8-14/h4-8,18H,1-2,9-11H2,3H3.
What are the key properties of 4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
4-fluoro-N-[[5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 2.75, 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-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 59438734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).