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

C6H10BrClN4O2S — CID 106466780

IUPAC5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCCl
InChIInChI=1S/C6H10BrClN4O2S/c1-12-6(5(7)10-11-12)15(13,14)9-4-2-3-8/h9H,2-4H2,1H3
InChIKeyQROMJYAWVYGYKN-UHFFFAOYSA-N
MW317.60 g/mol
LogP0.48
Rot. Bonds5

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

5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106466780) has the molecular formula C6H10BrClN4O2S and a molecular weight of 317.60 g/mol. Its IUPAC name is 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide
PubChem CID106466780
Molecular FormulaC6H10BrClN4O2S
Molecular Weight317.60 g/mol
Exact Mass315.94
IUPAC Name5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCCl
InChIInChI=1S/C6H10BrClN4O2S/c1-12-6(5(7)10-11-12)15(13,14)9-4-2-3-8/h9H,2-4H2,1H3
InChIKeyQROMJYAWVYGYKN-UHFFFAOYSA-N
XLogP0.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide (CID 106466780) is 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCCCl.
What is the InChIKey of 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is QROMJYAWVYGYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrClN4O2S/c1-12-6(5(7)10-11-12)15(13,14)9-4-2-3-8/h9H,2-4H2,1H3.
What are the key properties of 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 317.60 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106466780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).