5-benzyl-1-bromotriazole-4-carboxylic acid

C10H8BrN3O2 — CID 156756339

IUPAC5-benzyl-1-bromotriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Br)c1Cc1ccccc1
InChIInChI=1S/C10H8BrN3O2/c11-14-8(9(10(15)16)12-13-14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)
InChIKeyRZXAHSVTPXLDMG-UHFFFAOYSA-N
MW282.10 g/mol
LogP1.73
Rot. Bonds3

About 5-benzyl-1-bromotriazole-4-carboxylic acid

5-benzyl-1-bromotriazole-4-carboxylic acid (PubChem CID 156756339) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is 5-benzyl-1-bromotriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-bromotriazole-4-carboxylic acid
PubChem CID156756339
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC Name5-benzyl-1-bromotriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Br)c1Cc1ccccc1
InChIInChI=1S/C10H8BrN3O2/c11-14-8(9(10(15)16)12-13-14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)
InChIKeyRZXAHSVTPXLDMG-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-benzyl-1-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 94940493
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-bromotriazole-4-carboxylic acid?
The IUPAC name of 5-benzyl-1-bromotriazole-4-carboxylic acid (CID 156756339) is 5-benzyl-1-bromotriazole-4-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-bromotriazole-4-carboxylic acid?
The canonical SMILES for 5-benzyl-1-bromotriazole-4-carboxylic acid is O=C(O)c1nnn(Br)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-bromotriazole-4-carboxylic acid?
The InChIKey is RZXAHSVTPXLDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c11-14-8(9(10(15)16)12-13-14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16).
What are the key properties of 5-benzyl-1-bromotriazole-4-carboxylic acid?
5-benzyl-1-bromotriazole-4-carboxylic acid has a molecular weight of 282.10 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-bromotriazole-4-carboxylic acid is sourced from PubChem (CID 156756339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).