5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide

C₉H₁₅BrN₄O₂S — CID 106468229

About 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide

5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide (PubChem CID 106468229) has the molecular formula C₉H₁₅BrN₄O₂S and a molecular weight of 323.22 g/mol. Its IUPAC name is 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide
• PubChem CID: 106468229
• Molecular Formula: C₉H₁₅BrN₄O₂S
• Molecular Weight: 323.22 g/mol
• Exact Mass: 322.01
• IUPAC Name: 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide
• SMILES: C=CCCCN(C)S(=O)(=O)c1c(Br)nnn1C
• InChI: InChI=1S/C9H15BrN4O2S/c1-4-5-6-7-13(2)17(15,16)9-8(10)11-12-14(9)3/h4H,1,5-7H2,2-3H3
• InChIKey: QNZWOYRNSGNTDB-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.22
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide?

The IUPAC name of 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide (CID 106468229) is 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide.

What is the SMILES notation for 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide?

The canonical SMILES for 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide is C=CCCCN(C)S(=O)(=O)c1c(Br)nnn1C.

What is the InChIKey of 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide?

The InChIKey is QNZWOYRNSGNTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2S/c1-4-5-6-7-13(2)17(15,16)9-8(10)11-12-14(9)3/h4H,1,5-7H2,2-3H3.

What are the key properties of 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide?

5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide has a molecular weight of 323.22 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide is sourced from PubChem (CID 106468229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106468229 — identifiers, structure, computed properties (public domain)

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