1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C11H17BrN4O2S — CID 106468138

IUPAC1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C11H17BrN4O2S/c1-15-11(10(12)13-14-15)19(17,18)16-7-6-8-4-2-3-5-9(8)16/h8-9H,2-7H2,1H3
InChIKeyXFRZZMHLYDGLAE-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.53
Rot. Bonds2

About 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 106468138) has the molecular formula C11H17BrN4O2S and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID106468138
Molecular FormulaC11H17BrN4O2S
Molecular Weight349.25 g/mol
Exact Mass348.03
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCn1nnc(Br)c1S(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C11H17BrN4O2S/c1-15-11(10(12)13-14-15)19(17,18)16-7-6-8-4-2-3-5-9(8)16/h8-9H,2-7H2,1H3
InChIKeyXFRZZMHLYDGLAE-UHFFFAOYSA-N
XLogP1.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468408
(2R)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 106465832
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742367
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404
4-[1-(5-bromo-3-methyltriazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 106467625
1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine-3-carbothioamide
CID 106466551
2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 106467149
4-bromo-5-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-1-methyltriazole
CID 106467983
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-1,5-dimethylpyrazol-3-amine
CID 105359185
5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide
CID 106466282
4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 86807998

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 106468138) is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is Cn1nnc(Br)c1S(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is XFRZZMHLYDGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2S/c1-15-11(10(12)13-14-15)19(17,18)16-7-6-8-4-2-3-5-9(8)16/h8-9H,2-7H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 349.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 106468138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).