1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid

C15H9BrClN3O2 — CID 112707644

IUPAC1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(Br)c2)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H9BrClN3O2/c16-10-4-2-6-12(8-10)20-14(13(15(21)22)18-19-20)9-3-1-5-11(17)7-9/h1-8H,(H,21,22)
InChIKeyHRIYVEKSBHNCPB-UHFFFAOYSA-N
MW378.61 g/mol
LogP4.05
Rot. Bonds3

About 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid

1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 112707644) has the molecular formula C15H9BrClN3O2 and a molecular weight of 378.61 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
PubChem CID112707644
Molecular FormulaC15H9BrClN3O2
Molecular Weight378.61 g/mol
Exact Mass376.96
IUPAC Name1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(Br)c2)c1-c1cccc(Cl)c1
InChIInChI=1S/C15H9BrClN3O2/c16-10-4-2-6-12(8-10)20-14(13(15(21)22)18-19-20)9-3-1-5-11(17)7-9/h1-8H,(H,21,22)
InChIKeyHRIYVEKSBHNCPB-UHFFFAOYSA-N
XLogP4.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 56768773
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid (CID 112707644) is 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(Br)c2)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is HRIYVEKSBHNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClN3O2/c16-10-4-2-6-12(8-10)20-14(13(15(21)22)18-19-20)9-3-1-5-11(17)7-9/h1-8H,(H,21,22).
What are the key properties of 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid?
1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid has a molecular weight of 378.61 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 112707644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).