1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid

C6H6BrN3O2 — CID 130572744

IUPAC1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
SMILESC=C(Br)Cn1cnc(C(=O)O)n1
InChIInChI=1S/C6H6BrN3O2/c1-4(7)2-10-3-8-5(9-10)6(11)12/h3H,1-2H2,(H,11,12)
InChIKeyYRSNHDNWSJLFNH-UHFFFAOYSA-N
MW232.04 g/mol
LogP0.88
Rot. Bonds3

About 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid

1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 130572744) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID130572744
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Name1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid
SMILESC=C(Br)Cn1cnc(C(=O)O)n1
InChIInChI=1S/C6H6BrN3O2/c1-4(7)2-10-3-8-5(9-10)6(11)12/h3H,1-2H2,(H,11,12)
InChIKeyYRSNHDNWSJLFNH-UHFFFAOYSA-N
XLogP0.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid (CID 130572744) is 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid is C=C(Br)Cn1cnc(C(=O)O)n1.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YRSNHDNWSJLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c1-4(7)2-10-3-8-5(9-10)6(11)12/h3H,1-2H2,(H,11,12).
What are the key properties of 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid?
1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 232.04 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 130572744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).