4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole

C9H15BrN4O2S — CID 106467983

IUPAC4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCC1(C)C
InChIInChI=1S/C9H15BrN4O2S/c1-9(2)5-4-6-14(9)17(15,16)8-7(10)11-12-13(8)3/h4-6H2,1-3H3
InChIKeyLWVOTWNFYARGNI-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.14
Rot. Bonds2

About 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole

4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole (PubChem CID 106467983) has the molecular formula C9H15BrN4O2S and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole
PubChem CID106467983
Molecular FormulaC9H15BrN4O2S
Molecular Weight323.22 g/mol
Exact Mass322.01
IUPAC Name4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCCC1(C)C
InChIInChI=1S/C9H15BrN4O2S/c1-9(2)5-4-6-14(9)17(15,16)8-7(10)11-12-13(8)3/h4-6H2,1-3H3
InChIKeyLWVOTWNFYARGNI-UHFFFAOYSA-N
XLogP1.14
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,4-dioxa-9-azaspiro[4.5]decane
CID 106466618
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
N-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 106466705
2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
1-ethylsulfonyl-2,2-dimethylpyrrolidine
CID 63222055
5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide
CID 106468498
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-methyl-2,3-dihydroquinoxaline
CID 106468005
1-(2,4-dibromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219170

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole?
The IUPAC name of 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole (CID 106467983) is 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole?
The canonical SMILES for 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole is Cn1nnc(Br)c1S(=O)(=O)N1CCCC1(C)C.
What is the InChIKey of 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole?
The InChIKey is LWVOTWNFYARGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2S/c1-9(2)5-4-6-14(9)17(15,16)8-7(10)11-12-13(8)3/h4-6H2,1-3H3.
What are the key properties of 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole?
4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole has a molecular weight of 323.22 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole is sourced from PubChem (CID 106467983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).