5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid

C12H12BrN3O2 — CID 94943882

IUPAC5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccccc1Br
InChIInChI=1S/C12H12BrN3O2/c1-2-7-16-11(10(12(17)18)14-15-16)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyQZGANZQYTDOBTE-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.82
Rot. Bonds4

About 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid

5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid (PubChem CID 94943882) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
PubChem CID94943882
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
SMILESCCCn1nnc(C(=O)O)c1-c1ccccc1Br
InChIInChI=1S/C12H12BrN3O2/c1-2-7-16-11(10(12(17)18)14-15-16)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,17,18)
InChIKeyQZGANZQYTDOBTE-UHFFFAOYSA-N
XLogP2.82
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
CID 94943947
1-(2-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642660
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
5-(1,3-benzodioxol-5-yl)-1-propyltriazole-4-carboxylic acid
CID 82204853
2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
CID 82205190
3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946313
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid?
The IUPAC name of 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid (CID 94943882) is 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid is CCCn1nnc(C(=O)O)c1-c1ccccc1Br.
What is the InChIKey of 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid?
The InChIKey is QZGANZQYTDOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-7-16-11(10(12(17)18)14-15-16)8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,17,18).
What are the key properties of 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid?
5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid is sourced from PubChem (CID 94943882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).