5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide

C10H18BrClN4O2S — CID 106288811

IUPAC5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide
SMILESCCC(CC)C(Cl)CNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H18BrClN4O2S/c1-4-7(5-2)8(12)6-13-19(17,18)10-9(11)14-15-16(10)3/h7-8,13H,4-6H2,1-3H3
InChIKeyPFPLZXISEGTXDO-UHFFFAOYSA-N
MW373.70 g/mol
LogP1.90
Rot. Bonds7

About 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106288811) has the molecular formula C10H18BrClN4O2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide
PubChem CID106288811
Molecular FormulaC10H18BrClN4O2S
Molecular Weight373.70 g/mol
Exact Mass372.00
IUPAC Name5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide
SMILESCCC(CC)C(Cl)CNS(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C10H18BrClN4O2S/c1-4-7(5-2)8(12)6-13-19(17,18)10-9(11)14-15-16(10)3/h7-8,13H,4-6H2,1-3H3
InChIKeyPFPLZXISEGTXDO-UHFFFAOYSA-N
XLogP1.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide (CID 106288811) is 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide is CCC(CC)C(Cl)CNS(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is PFPLZXISEGTXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrClN4O2S/c1-4-7(5-2)8(12)6-13-19(17,18)10-9(11)14-15-16(10)3/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 373.70 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106288811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).