4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide

C15H16N4O3S3 — CID 17418415

IUPAC4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
SMILESCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H16N4O3S3/c1-19-14(13-3-2-9-23-13)17-18-15(19)24-10-8-22-11-4-6-12(7-5-11)25(16,20)21/h2-7,9H,8,10H2,1H3,(H2,16,20,21)
InChIKeyFSBLMUHXEPDDBK-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.36
Rot. Bonds7

About 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide

4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide (PubChem CID 17418415) has the molecular formula C15H16N4O3S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
PubChem CID17418415
Molecular FormulaC15H16N4O3S3
Molecular Weight396.52 g/mol
Exact Mass396.04
IUPAC Name4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
SMILESCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1
InChIInChI=1S/C15H16N4O3S3/c1-19-14(13-3-2-9-23-13)17-18-15(19)24-10-8-22-11-4-6-12(7-5-11)25(16,20)21/h2-7,9H,8,10H2,1H3,(H2,16,20,21)
InChIKeyFSBLMUHXEPDDBK-UHFFFAOYSA-N
XLogP2.36
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
4-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 61468859
3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 55308607
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 60517627
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 18130837
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 24578401
4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 55399909
N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 60517598
N-carbamoyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135816
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 16592519
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
4-ethyl-3-[2-(3-methylphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774267

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide (CID 17418415) is 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide is Cn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccs1.
What is the InChIKey of 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
The InChIKey is FSBLMUHXEPDDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S3/c1-19-14(13-3-2-9-23-13)17-18-15(19)24-10-8-22-11-4-6-12(7-5-11)25(16,20)21/h2-7,9H,8,10H2,1H3,(H2,16,20,21).
What are the key properties of 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide?
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide has a molecular weight of 396.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 17418415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).