1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C12H12BrN5O3 — CID 122094651

IUPAC1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nnc3ccc(Br)cn23)C1
InChIInChI=1S/C12H12BrN5O3/c13-8-1-2-9-15-16-11(18(9)6-8)14-12(21)17-4-3-7(5-17)10(19)20/h1-2,6-7H,3-5H2,(H,19,20)(H,14,16,21)
InChIKeyUMQSDHICIUWEBN-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.43
Rot. Bonds2

About 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122094651) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122094651
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2nnc3ccc(Br)cn23)C1
InChIInChI=1S/C12H12BrN5O3/c13-8-1-2-9-15-16-11(18(9)6-8)14-12(21)17-4-3-7(5-17)10(19)20/h1-2,6-7H,3-5H2,(H,19,20)(H,14,16,21)
InChIKeyUMQSDHICIUWEBN-UHFFFAOYSA-N
XLogP1.43
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122094651) is 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2nnc3ccc(Br)cn23)C1.
What is the InChIKey of 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UMQSDHICIUWEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c13-8-1-2-9-15-16-11(18(9)6-8)14-12(21)17-4-3-7(5-17)10(19)20/h1-2,6-7H,3-5H2,(H,19,20)(H,14,16,21).
What are the key properties of 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122094651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).