4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

C19H21BrN4O3S2 — CID 3731793

IUPAC4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCCOc1ccccc1
InChIInChI=1S/C19H21BrN4O3S2/c1-2-24-18(14-21-29(25,26)17-10-8-15(20)9-11-17)22-23-19(24)28-13-12-27-16-6-4-3-5-7-16/h3-11,21H,2,12-14H2,1H3
InChIKeyQKSUZNLJVQLYHF-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.71
Rot. Bonds10

About 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide

4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (PubChem CID 3731793) has the molecular formula C19H21BrN4O3S2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
PubChem CID3731793
Molecular FormulaC19H21BrN4O3S2
Molecular Weight497.44 g/mol
Exact Mass496.02
IUPAC Name4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
SMILESCCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCCOc1ccccc1
InChIInChI=1S/C19H21BrN4O3S2/c1-2-24-18(14-21-29(25,26)17-10-8-15(20)9-11-17)22-23-19(24)28-13-12-27-16-6-4-3-5-7-16/h3-11,21H,2,12-14H2,1H3
InChIKeyQKSUZNLJVQLYHF-UHFFFAOYSA-N
XLogP3.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1441535
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
N-[[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 3692027
4-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 8575473
N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019597
N-(2-phenoxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 3858812
4-bromo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzenesulfonamide
CID 60652284

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide (CID 3731793) is 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCCOc1ccccc1.
What is the InChIKey of 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is QKSUZNLJVQLYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3S2/c1-2-24-18(14-21-29(25,26)17-10-8-15(20)9-11-17)22-23-19(24)28-13-12-27-16-6-4-3-5-7-16/h3-11,21H,2,12-14H2,1H3.
What are the key properties of 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide?
4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 497.44 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 3731793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).