5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide

C8H13BrN4O2S2 — CID 107270976

IUPAC5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide
SMILESCSC1(CNS(=O)(=O)c2c(Br)nnn2C)CC1
InChIInChI=1S/C8H13BrN4O2S2/c1-13-7(6(9)11-12-13)17(14,15)10-5-8(16-2)3-4-8/h10H,3-5H2,1-2H3
InChIKeyMIRLPBGASMXRPQ-UHFFFAOYSA-N
MW341.26 g/mol
LogP0.75
Rot. Bonds5

About 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide (PubChem CID 107270976) has the molecular formula C8H13BrN4O2S2 and a molecular weight of 341.26 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide
PubChem CID107270976
Molecular FormulaC8H13BrN4O2S2
Molecular Weight341.26 g/mol
Exact Mass339.97
IUPAC Name5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide
SMILESCSC1(CNS(=O)(=O)c2c(Br)nnn2C)CC1
InChIInChI=1S/C8H13BrN4O2S2/c1-13-7(6(9)11-12-13)17(14,15)10-5-8(16-2)3-4-8/h10H,3-5H2,1-2H3
InChIKeyMIRLPBGASMXRPQ-UHFFFAOYSA-N
XLogP0.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide (CID 107270976) is 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide is CSC1(CNS(=O)(=O)c2c(Br)nnn2C)CC1.
What is the InChIKey of 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide?
The InChIKey is MIRLPBGASMXRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2S2/c1-13-7(6(9)11-12-13)17(14,15)10-5-8(16-2)3-4-8/h10H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide has a molecular weight of 341.26 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide is sourced from PubChem (CID 107270976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).