(5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone

C8H11BrN4O — CID 166028017

IUPAC(5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)nc1Br
InChIInChI=1S/C8H11BrN4O/c1-12-8(9)10-6(11-12)7(14)13-4-2-3-5-13/h2-5H2,1H3
InChIKeyIZBZDUWUJJATKL-UHFFFAOYSA-N
MW259.11 g/mol
LogP0.81
Rot. Bonds1

About (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone

(5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 166028017) has the molecular formula C8H11BrN4O and a molecular weight of 259.11 g/mol. Its IUPAC name is (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID166028017
Molecular FormulaC8H11BrN4O
Molecular Weight259.11 g/mol
Exact Mass258.01
IUPAC Name(5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)nc1Br
InChIInChI=1S/C8H11BrN4O/c1-12-8(9)10-6(11-12)7(14)13-4-2-3-5-13/h2-5H2,1H3
InChIKeyIZBZDUWUJJATKL-UHFFFAOYSA-N
XLogP0.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone 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 (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone (CID 166028017) is (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone is Cn1nc(C(=O)N2CCCC2)nc1Br.
What is the InChIKey of (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is IZBZDUWUJJATKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O/c1-12-8(9)10-6(11-12)7(14)13-4-2-3-5-13/h2-5H2,1H3.
What are the key properties of (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone?
(5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 259.11 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-methyl-1,2,4-triazol-3-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166028017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).