3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine

C10H11BrN4O2S2 — CID 37145338

IUPAC3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN4O2S2/c11-8-1-3-9(4-2-8)19(16,17)6-5-18-10-14-13-7-15(10)12/h1-4,7H,5-6,12H2
InChIKeyTZMNSRBNCLNWHS-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.32
Rot. Bonds5

About 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine

3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 37145338) has the molecular formula C10H11BrN4O2S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID37145338
Molecular FormulaC10H11BrN4O2S2
Molecular Weight363.26 g/mol
Exact Mass361.95
IUPAC Name3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN4O2S2/c11-8-1-3-9(4-2-8)19(16,17)6-5-18-10-14-13-7-15(10)12/h1-4,7H,5-6,12H2
InChIKeyTZMNSRBNCLNWHS-UHFFFAOYSA-N
XLogP1.32
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine (CID 37145338) is 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is TZMNSRBNCLNWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2S2/c11-8-1-3-9(4-2-8)19(16,17)6-5-18-10-14-13-7-15(10)12/h1-4,7H,5-6,12H2.
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine?
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 363.26 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 37145338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).