N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide

C16H19FN4O2S2 — CID 59438796

IUPACN-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SC/C=C/C
InChIInChI=1S/C16H19FN4O2S2/c1-3-5-11-24-16-20-19-15(21(16)10-4-2)12-18-25(22,23)14-8-6-13(17)7-9-14/h3-9,18H,2,10-12H2,1H3/b5-3+
InChIKeyCKZLLFHNZIAQJI-HWKANZROSA-N
MW382.49 g/mol
LogP2.75
Rot. Bonds9

About N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide

N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 59438796) has the molecular formula C16H19FN4O2S2 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID59438796
Molecular FormulaC16H19FN4O2S2
Molecular Weight382.49 g/mol
Exact Mass382.09
IUPAC NameN-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESC=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SC/C=C/C
InChIInChI=1S/C16H19FN4O2S2/c1-3-5-11-24-16-20-19-15(21(16)10-4-2)12-18-25(22,23)14-8-6-13(17)7-9-14/h3-9,18H,2,10-12H2,1H3/b5-3+
InChIKeyCKZLLFHNZIAQJI-HWKANZROSA-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 N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide (CID 59438796) is N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide is C=CCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SC/C=C/C.
What is the InChIKey of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is CKZLLFHNZIAQJI-HWKANZROSA-N. The full InChI is InChI=1S/C16H19FN4O2S2/c1-3-5-11-24-16-20-19-15(21(16)10-4-2)12-18-25(22,23)14-8-6-13(17)7-9-14/h3-9,18H,2,10-12H2,1H3/b5-3+.
What are the key properties of N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide 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 N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 59438796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).