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

C12H15BrN4O2S2 — CID 6489585

IUPAC4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCSc1nnc(CCNS(=O)(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C12H15BrN4O2S2/c1-17-11(15-16-12(17)20-2)7-8-14-21(18,19)10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3
InChIKeyFAKBBKMUAQWXHH-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.82
Rot. Bonds6

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

4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 6489585) has the molecular formula C12H15BrN4O2S2 and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID6489585
Molecular FormulaC12H15BrN4O2S2
Molecular Weight391.32 g/mol
Exact Mass389.98
IUPAC Name4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCSc1nnc(CCNS(=O)(=O)c2ccc(Br)cc2)n1C
InChIInChI=1S/C12H15BrN4O2S2/c1-17-11(15-16-12(17)20-2)7-8-14-21(18,19)10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3
InChIKeyFAKBBKMUAQWXHH-UHFFFAOYSA-N
XLogP1.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 6489585) is 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CSc1nnc(CCNS(=O)(=O)c2ccc(Br)cc2)n1C.
What is the InChIKey of 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is FAKBBKMUAQWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S2/c1-17-11(15-16-12(17)20-2)7-8-14-21(18,19)10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 391.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 6489585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).