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

C15H11F3N4O2S2 — CID 24602811

IUPAC2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F3N4O2S2/c1-22-8-19-20-15(22)25-11-5-3-2-4-10(11)21-26(23,24)12-7-6-9(16)13(17)14(12)18/h2-8,21H,1H3
InChIKeyYWOVVVVRMOJSFZ-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.18
Rot. Bonds5

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

2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 24602811) has the molecular formula C15H11F3N4O2S2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID24602811
Molecular FormulaC15H11F3N4O2S2
Molecular Weight400.41 g/mol
Exact Mass400.03
IUPAC Name2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F3N4O2S2/c1-22-8-19-20-15(22)25-11-5-3-2-4-10(11)21-26(23,24)12-7-6-9(16)13(17)14(12)18/h2-8,21H,1H3
InChIKeyYWOVVVVRMOJSFZ-UHFFFAOYSA-N
XLogP3.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)aniline
CID 16227316
3-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444205
N-[5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 17540815
4-fluoro-N-[3-(3-methylsulfanyl-1,2,4-triazol-4-yl)phenyl]benzenesulfonamide
CID 38771764
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 28972789
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 16378825
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 16379219
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 16579691
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 16579692
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444203
3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17446489
4-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17456654

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (CID 24602811) is 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is YWOVVVVRMOJSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S2/c1-22-8-19-20-15(22)25-11-5-3-2-4-10(11)21-26(23,24)12-7-6-9(16)13(17)14(12)18/h2-8,21H,1H3.
What are the key properties of 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 400.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 24602811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).