(5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone

C8H11BrN4O — CID 106464052

IUPAC(5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone
SMILESCn1nnc(Br)c1C(=O)C1CCCN1
InChIInChI=1S/C8H11BrN4O/c1-13-6(8(9)11-12-13)7(14)5-3-2-4-10-5/h5,10H,2-4H2,1H3
InChIKeyYTNKPLKOUDUZKU-UHFFFAOYSA-N
MW259.11 g/mol
LogP0.51
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone

(5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone (PubChem CID 106464052) has the molecular formula C8H11BrN4O and a molecular weight of 259.11 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone
PubChem CID106464052
Molecular FormulaC8H11BrN4O
Molecular Weight259.11 g/mol
Exact Mass258.01
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone
SMILESCn1nnc(Br)c1C(=O)C1CCCN1
InChIInChI=1S/C8H11BrN4O/c1-13-6(8(9)11-12-13)7(14)5-3-2-4-10-5/h5,10H,2-4H2,1H3
InChIKeyYTNKPLKOUDUZKU-UHFFFAOYSA-N
XLogP0.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone (CID 106464052) is (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone is Cn1nnc(Br)c1C(=O)C1CCCN1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone?
The InChIKey is YTNKPLKOUDUZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O/c1-13-6(8(9)11-12-13)7(14)5-3-2-4-10-5/h5,10H,2-4H2,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone?
(5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone has a molecular weight of 259.11 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 106464052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).