5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide

C10H19BrN4O3S — CID 103354546

IUPAC5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide
SMILESCC(C)CCOCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H19BrN4O3S/c1-8(2)4-6-18-7-5-12-19(16,17)10-9(11)13-14-15(10)3/h8,12H,4-7H2,1-3H3
InChIKeyXQSSYJXZBPNSLJ-UHFFFAOYSA-N
MW355.26 g/mol
LogP0.92
Rot. Bonds8

About 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide (PubChem CID 103354546) has the molecular formula C10H19BrN4O3S and a molecular weight of 355.26 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide
PubChem CID103354546
Molecular FormulaC10H19BrN4O3S
Molecular Weight355.26 g/mol
Exact Mass354.04
IUPAC Name5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide
SMILESCC(C)CCOCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H19BrN4O3S/c1-8(2)4-6-18-7-5-12-19(16,17)10-9(11)13-14-15(10)3/h8,12H,4-7H2,1-3H3
InChIKeyXQSSYJXZBPNSLJ-UHFFFAOYSA-N
XLogP0.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide (CID 103354546) is 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide is CC(C)CCOCCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide?
The InChIKey is XQSSYJXZBPNSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN4O3S/c1-8(2)4-6-18-7-5-12-19(16,17)10-9(11)13-14-15(10)3/h8,12H,4-7H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide has a molecular weight of 355.26 g/mol, XLogP of 0.92, 8 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-[2-(3-methylbutoxy)ethyl]triazole-4-sulfonamide is sourced from PubChem (CID 103354546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).