2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine

C15H12BrClN4O2S2 — CID 146020282

IUPAC2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN4O2S2/c16-11-3-7-13(8-4-11)25(22,23)21-14(18)19-15(20-21)24-9-10-1-5-12(17)6-2-10/h1-8H,9H2,(H2,18,19,20)
InChIKeyUCGRCGGWEUMYSV-UHFFFAOYSA-N
MW459.78 g/mol
LogP3.81
Rot. Bonds5

About 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine

2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 146020282) has the molecular formula C15H12BrClN4O2S2 and a molecular weight of 459.78 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID146020282
Molecular FormulaC15H12BrClN4O2S2
Molecular Weight459.78 g/mol
Exact Mass457.93
IUPAC Name2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrClN4O2S2/c16-11-3-7-13(8-4-11)25(22,23)21-14(18)19-15(20-21)24-9-10-1-5-12(17)6-2-10/h1-8H,9H2,(H2,18,19,20)
InChIKeyUCGRCGGWEUMYSV-UHFFFAOYSA-N
XLogP3.81
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}-4-fluorobenzenesulfonamide
CID 2815550
N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 2815549
3-((4-chlorobenzyl)thio)-1-((2-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020314
3-((4-chlorobenzyl)thio)-1-((4-flurophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020359
3-(benzylthio)-1-((2-chloro-4-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020370
3-((4-chlorobenzyl)thio)-1-(isopropylsulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020286
1-([1,1'-biphenyl]-4-ylsulfonyl)-3-((4-chlorobenzyl)thio)-5-amino-1H-1,2,4-triazole
CID 146020289
3-((4-chlorobenzyl)thio)-1-((4-chlorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020293
3-((4-chlorobenzyl)thio)-1-((4-ethylphenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020295
3-((4-chlorobenzyl)thio)-1-(methylsulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020296
1-([1,1'-biphenyl]-3-ylsulfonyl)-3-((4-chlorobenzyl)thio)-1H-1,2,4-triazol-5-amine
CID 146020311
4-((5-amino-3-((4-chlorobenzyl)thio)-1H-1,2,4-triazol-1-yl)sulfonyl)benzonitrile
CID 146020325

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine (CID 146020282) is 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine is Nc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is UCGRCGGWEUMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4O2S2/c16-11-3-7-13(8-4-11)25(22,23)21-14(18)19-15(20-21)24-9-10-1-5-12(17)6-2-10/h1-8H,9H2,(H2,18,19,20).
What are the key properties of 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 459.78 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).