2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide

C19H18F4N4O2S — CID 118711621

IUPAC2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIInChI=1S/C19H18F4N4O2S/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-27(26-25-13)18-14(20)16(22)19(30(24,28)29)17(23)15(18)21/h6-10H,2-5H2,1H3,(H2,24,28,29)
InChIKeyGUHUTRHFRIYTOA-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.87
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide

2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide (PubChem CID 118711621) has the molecular formula C19H18F4N4O2S and a molecular weight of 442.44 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
PubChem CID118711621
Molecular FormulaC19H18F4N4O2S
Molecular Weight442.44 g/mol
Exact Mass442.11
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide
SMILESCCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1
InChIInChI=1S/C19H18F4N4O2S/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-27(26-25-13)18-14(20)16(22)19(30(24,28)29)17(23)15(18)21/h6-10H,2-5H2,1H3,(H2,24,28,29)
InChIKeyGUHUTRHFRIYTOA-UHFFFAOYSA-N
XLogP3.87
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide (CID 118711621) is 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide is CCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is GUHUTRHFRIYTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O2S/c1-2-3-4-5-11-6-8-12(9-7-11)13-10-27(26-25-13)18-14(20)16(22)19(30(24,28)29)17(23)15(18)21/h6-10H,2-5H2,1H3,(H2,24,28,29).
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide?
2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 442.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(4-pentylphenyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118711621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).