5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide

C8H14BrClN4O3S — CID 106305799

IUPAC5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCOCCCl
InChIInChI=1S/C8H14BrClN4O3S/c1-14-8(7(9)12-13-14)18(15,16)11-4-2-5-17-6-3-10/h11H,2-6H2,1H3
InChIKeyHPLBOIXOMUWTAB-UHFFFAOYSA-N
MW361.65 g/mol
LogP0.50
Rot. Bonds8

About 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106305799) has the molecular formula C8H14BrClN4O3S and a molecular weight of 361.65 g/mol. Its IUPAC name is 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide
PubChem CID106305799
Molecular FormulaC8H14BrClN4O3S
Molecular Weight361.65 g/mol
Exact Mass359.97
IUPAC Name5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCCCOCCCl
InChIInChI=1S/C8H14BrClN4O3S/c1-14-8(7(9)12-13-14)18(15,16)11-4-2-5-17-6-3-10/h11H,2-6H2,1H3
InChIKeyHPLBOIXOMUWTAB-UHFFFAOYSA-N
XLogP0.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide (CID 106305799) is 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCCCOCCCl.
What is the InChIKey of 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is HPLBOIXOMUWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrClN4O3S/c1-14-8(7(9)12-13-14)18(15,16)11-4-2-5-17-6-3-10/h11H,2-6H2,1H3.
What are the key properties of 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 361.65 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(2-chloroethoxy)propyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106305799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).