5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide

C10H19BrN4O3S — CID 103354670

IUPAC5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H19BrN4O3S/c1-8(2)18-7-5-4-6-12-19(16,17)10-9(11)13-14-15(10)3/h8,12H,4-7H2,1-3H3
InChIKeyKITGJHSBQXHXPC-UHFFFAOYSA-N
MW355.26 g/mol
LogP1.06
Rot. Bonds8

About 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide (PubChem CID 103354670) has the molecular formula C10H19BrN4O3S and a molecular weight of 355.26 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide
PubChem CID103354670
Molecular FormulaC10H19BrN4O3S
Molecular Weight355.26 g/mol
Exact Mass354.04
IUPAC Name5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H19BrN4O3S/c1-8(2)18-7-5-4-6-12-19(16,17)10-9(11)13-14-15(10)3/h8,12H,4-7H2,1-3H3
InChIKeyKITGJHSBQXHXPC-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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-(4-propan-2-yloxybutyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide (CID 103354670) is 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide is CC(C)OCCCCNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide?
The InChIKey is KITGJHSBQXHXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN4O3S/c1-8(2)18-7-5-4-6-12-19(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-(4-propan-2-yloxybutyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(4-propan-2-yloxybutyl)triazole-4-sulfonamide has a molecular weight of 355.26 g/mol, XLogP of 1.06, 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-(4-propan-2-yloxybutyl)triazole-4-sulfonamide is sourced from PubChem (CID 103354670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).