5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide

C6H11BrN4O3S — CID 106466790

IUPAC5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCO
InChIInChI=1S/C6H11BrN4O3S/c1-11-6(5(7)9-10-11)15(13,14)8-3-2-4-12/h8,12H,2-4H2,1H3
InChIKeyPMAUYDXDBBPQIS-UHFFFAOYSA-N
MW299.15 g/mol
LogP-0.76
Rot. Bonds5

About 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106466790) has the molecular formula C6H11BrN4O3S and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide
PubChem CID106466790
Molecular FormulaC6H11BrN4O3S
Molecular Weight299.15 g/mol
Exact Mass297.97
IUPAC Name5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCO
InChIInChI=1S/C6H11BrN4O3S/c1-11-6(5(7)9-10-11)15(13,14)8-3-2-4-12/h8,12H,2-4H2,1H3
InChIKeyPMAUYDXDBBPQIS-UHFFFAOYSA-N
XLogP-0.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
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-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide (CID 106466790) is 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCCO.
What is the InChIKey of 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is PMAUYDXDBBPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN4O3S/c1-11-6(5(7)9-10-11)15(13,14)8-3-2-4-12/h8,12H,2-4H2,1H3.
What are the key properties of 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 299.15 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-hydroxypropyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).