2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

C16H13F3N4O2S — CID 84843192

IUPAC2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H13F3N4O2S/c1-10(11-2-4-12(5-3-11)23-9-20-8-21-23)22-26(24,25)14-7-6-13(17)15(18)16(14)19/h2-10,22H,1H3
InChIKeyPKLZKWWOBYXTDY-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.72
Rot. Bonds5

About 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 84843192) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID84843192
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H13F3N4O2S/c1-10(11-2-4-12(5-3-11)23-9-20-8-21-23)22-26(24,25)14-7-6-13(17)15(18)16(14)19/h2-10,22H,1H3
InChIKeyPKLZKWWOBYXTDY-UHFFFAOYSA-N
XLogP2.72
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815109
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815210
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814747
4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254
2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815199
4-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200672
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]naphthalene-2-sulfonamide
CID 8814679
N-[1-(3,4-difluorophenyl)ethyl]-2,3,4-trifluorobenzenesulfonamide
CID 78686890
4-chloro-3-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 55729211
3-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1-sulfonamide
CID 134060163
4-(methylsulfamoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51221629

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 84843192) is 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is PKLZKWWOBYXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c1-10(11-2-4-12(5-3-11)23-9-20-8-21-23)22-26(24,25)14-7-6-13(17)15(18)16(14)19/h2-10,22H,1H3.
What are the key properties of 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 382.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 84843192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).