1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid

C13H13BrN4O2 — CID 138472077

IUPAC1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2c(nnn2Cc2ccccc2Br)C1
InChIInChI=1S/C13H13BrN4O2/c14-10-4-2-1-3-9(10)7-18-12-5-6-17(13(19)20)8-11(12)15-16-18/h1-4H,5-8H2,(H,19,20)
InChIKeyUBVYLRZAIOVXGL-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.12
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid

1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid (PubChem CID 138472077) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
PubChem CID138472077
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2c(nnn2Cc2ccccc2Br)C1
InChIInChI=1S/C13H13BrN4O2/c14-10-4-2-1-3-9(10)7-18-12-5-6-17(13(19)20)8-11(12)15-16-18/h1-4H,5-8H2,(H,19,20)
InChIKeyUBVYLRZAIOVXGL-UHFFFAOYSA-N
XLogP2.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid (CID 138472077) is 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid is O=C(O)N1CCc2c(nnn2Cc2ccccc2Br)C1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
The InChIKey is UBVYLRZAIOVXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-10-4-2-1-3-9(10)7-18-12-5-6-17(13(19)20)8-11(12)15-16-18/h1-4H,5-8H2,(H,19,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid?
1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid has a molecular weight of 337.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 138472077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).