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

C9H8Cl2N4O2S2 — CID 3810817

IUPAC3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C9H8Cl2N4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyRVBMPMYETMUTRM-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.63
Rot. Bonds4

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

3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 3810817) has the molecular formula C9H8Cl2N4O2S2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID3810817
Molecular FormulaC9H8Cl2N4O2S2
Molecular Weight339.23 g/mol
Exact Mass337.95
IUPAC Name3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C9H8Cl2N4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyRVBMPMYETMUTRM-UHFFFAOYSA-N
XLogP2.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 3810817) is 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is CSc1n[nH]c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is RVBMPMYETMUTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4O2S2/c1-18-9-12-8(13-14-9)15-19(16,17)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 339.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 3810817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).