3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide

C13H15BrN4O2S — CID 61217639

IUPAC3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(Br)c1)c1nnc2n1CCC2
InChIInChI=1S/C13H15BrN4O2S/c1-9(13-16-15-12-6-3-7-18(12)13)17-21(19,20)11-5-2-4-10(14)8-11/h2,4-5,8-9,17H,3,6-7H2,1H3
InChIKeyVRNISCQQIKQNPZ-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.03
Rot. Bonds4

About 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide

3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 61217639) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID61217639
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Name3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(Br)c1)c1nnc2n1CCC2
InChIInChI=1S/C13H15BrN4O2S/c1-9(13-16-15-12-6-3-7-18(12)13)17-21(19,20)11-5-2-4-10(14)8-11/h2,4-5,8-9,17H,3,6-7H2,1H3
InChIKeyVRNISCQQIKQNPZ-UHFFFAOYSA-N
XLogP2.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide (CID 61217639) is 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cccc(Br)c1)c1nnc2n1CCC2.
What is the InChIKey of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is VRNISCQQIKQNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2S/c1-9(13-16-15-12-6-3-7-18(12)13)17-21(19,20)11-5-2-4-10(14)8-11/h2,4-5,8-9,17H,3,6-7H2,1H3.
What are the key properties of 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide?
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 371.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 61217639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).