3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H8ClFN4O2S2 — CID 3835211

IUPAC3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C9H8ClFN4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyZGFMCWKDUKXZTJ-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.12
Rot. Bonds4

About 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide

3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 3835211) has the molecular formula C9H8ClFN4O2S2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID3835211
Molecular FormulaC9H8ClFN4O2S2
Molecular Weight322.77 g/mol
Exact Mass321.98
IUPAC Name3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C9H8ClFN4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyZGFMCWKDUKXZTJ-UHFFFAOYSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}-4-fluorobenzenesulfonamide
CID 2815550
N-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
CID 2345308
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-benzenesulfonamide
CID 11323290
3-fluoro-N-(3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 72126338
N-(5-amino-1,2,4-triazol-3-yl)-2-chlorobenzenesulfonamide
CID 13772885
2,6-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 3863299
2-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25037840
3-chloro-4-fluoro-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 25040977
2,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25046612
3,4-difluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25047056
3-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25048077
3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55151850

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 3835211) is 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is ZGFMCWKDUKXZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-7(11)6(10)4-5/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 322.77 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 3835211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).