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

C11H14N4O2S2 — CID 555113

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESCn1cnnc1SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N4O2S2/c1-15-9-12-14-11(15)18-8-7-13-19(16,17)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyYAFFDKIIACQEHY-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.89
Rot. Bonds6

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

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide (PubChem CID 555113) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
PubChem CID555113
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
SMILESCn1cnnc1SCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N4O2S2/c1-15-9-12-14-11(15)18-8-7-13-19(16,17)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyYAFFDKIIACQEHY-UHFFFAOYSA-N
XLogP0.89
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide (CID 555113) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide is Cn1cnnc1SCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
The InChIKey is YAFFDKIIACQEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-15-9-12-14-11(15)18-8-7-13-19(16,17)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3.
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide has a molecular weight of 298.39 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 555113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).