3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid

C12H7BrN4O2 — CID 116785401

IUPAC3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1cccc2cc(Br)cnc12
InChIInChI=1S/C12H7BrN4O2/c13-8-4-7-2-1-3-9(11(7)14-5-8)17-10(12(18)19)6-15-16-17/h1-6H,(H,18,19)
InChIKeyFKAUDHLEZRDNIH-UHFFFAOYSA-N
MW319.12 g/mol
LogP2.28
Rot. Bonds2

About 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid

3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid (PubChem CID 116785401) has the molecular formula C12H7BrN4O2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid
PubChem CID116785401
Molecular FormulaC12H7BrN4O2
Molecular Weight319.12 g/mol
Exact Mass317.98
IUPAC Name3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1cccc2cc(Br)cnc12
InChIInChI=1S/C12H7BrN4O2/c13-8-4-7-2-1-3-9(11(7)14-5-8)17-10(12(18)19)6-15-16-17/h1-6H,(H,18,19)
InChIKeyFKAUDHLEZRDNIH-UHFFFAOYSA-N
XLogP2.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid?
The IUPAC name of 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid (CID 116785401) is 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1cccc2cc(Br)cnc12.
What is the InChIKey of 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid?
The InChIKey is FKAUDHLEZRDNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O2/c13-8-4-7-2-1-3-9(11(7)14-5-8)17-10(12(18)19)6-15-16-17/h1-6H,(H,18,19).
What are the key properties of 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid?
3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid has a molecular weight of 319.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 116785401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).