5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide

C8H12BrClN4O2S — CID 106468498

IUPAC5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1(CCl)CCC1
InChIInChI=1S/C8H12BrClN4O2S/c1-14-7(6(9)11-13-14)17(15,16)12-8(5-10)3-2-4-8/h12H,2-5H2,1H3
InChIKeyYHMBNUDENWFFOL-UHFFFAOYSA-N
MW343.63 g/mol
LogP1.02
Rot. Bonds4

About 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106468498) has the molecular formula C8H12BrClN4O2S and a molecular weight of 343.63 g/mol. Its IUPAC name is 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide
PubChem CID106468498
Molecular FormulaC8H12BrClN4O2S
Molecular Weight343.63 g/mol
Exact Mass341.96
IUPAC Name5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1(CCl)CCC1
InChIInChI=1S/C8H12BrClN4O2S/c1-14-7(6(9)11-13-14)17(15,16)12-8(5-10)3-2-4-8/h12H,2-5H2,1H3
InChIKeyYHMBNUDENWFFOL-UHFFFAOYSA-N
XLogP1.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(2-chloroethyl)pentyl]-3-methyltriazole-4-sulfonamide
CID 106118248
5-bromo-N-(4-chloropentyl)-3-methyltriazole-4-sulfonamide
CID 106135385
5-bromo-N-(4-chloro-2,2-dimethylbutyl)-3-methyltriazole-4-sulfonamide
CID 106145898
5-bromo-N-(5-chloro-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 106158823
5-bromo-N-(1-chloro-3-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106170113
5-bromo-N-[2-(chloromethyl)-2-ethylbutyl]-3-methyltriazole-4-sulfonamide
CID 106256085
5-bromo-N-(2-chloro-3-ethylpentyl)-3-methyltriazole-4-sulfonamide
CID 106288811
5-bromo-N-(1-chloro-4-methylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356450
5-bromo-N-(1-chloro-4,4-dimethylpentan-3-yl)-3-methyltriazole-4-sulfonamide
CID 106356549
5-bromo-N-[2-(chloromethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106367612
5-bromo-N-(2-chlorocyclopentyl)-3-methyltriazole-4-sulfonamide
CID 106444256
5-bromo-N-(3-chloropropyl)-3-methyltriazole-4-sulfonamide
CID 106466780

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide (CID 106468498) is 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC1(CCl)CCC1.
What is the InChIKey of 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is YHMBNUDENWFFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrClN4O2S/c1-14-7(6(9)11-13-14)17(15,16)12-8(5-10)3-2-4-8/h12H,2-5H2,1H3.
What are the key properties of 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 343.63 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106468498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).