4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide

C16H15BrN6O3S2 — CID 166594897

IUPAC4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15BrN6O3S2/c17-11-3-1-10(2-4-11)15-21-22-16(27-9-14(24)20-18)23(15)12-5-7-13(8-6-12)28(19,25)26/h1-8H,9,18H2,(H,20,24)(H2,19,25,26)
InChIKeyDVDWTHBCHIOPHF-UHFFFAOYSA-N
MW483.37 g/mol
LogP1.43
Rot. Bonds6

About 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide

4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 166594897) has the molecular formula C16H15BrN6O3S2 and a molecular weight of 483.37 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID166594897
Molecular FormulaC16H15BrN6O3S2
Molecular Weight483.37 g/mol
Exact Mass481.98
IUPAC Name4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15BrN6O3S2/c17-11-3-1-10(2-4-11)15-21-22-16(27-9-14(24)20-18)23(15)12-5-7-13(8-6-12)28(19,25)26/h1-8H,9,18H2,(H,20,24)(H2,19,25,26)
InChIKeyDVDWTHBCHIOPHF-UHFFFAOYSA-N
XLogP1.43
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide with MolForge

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Related Compounds

ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594904
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2043314
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36594724
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 6132908
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6386748
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 4506537
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1419762

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide (CID 166594897) is 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide is NNC(=O)CSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is DVDWTHBCHIOPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O3S2/c17-11-3-1-10(2-4-11)15-21-22-16(27-9-14(24)20-18)23(15)12-5-7-13(8-6-12)28(19,25)26/h1-8H,9,18H2,(H,20,24)(H2,19,25,26).
What are the key properties of 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide?
4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 483.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 166594897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).