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

C16H11BrClN3O2 — CID 56769105

IUPAC1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(Br)c2)c1-c1cccc(Cl)c1
InChIInChI=1S/C16H11BrClN3O2/c17-12-5-1-3-10(7-12)9-21-15(14(16(22)23)19-20-21)11-4-2-6-13(18)8-11/h1-8H,9H2,(H,22,23)
InChIKeyCKVMZMRDTVHDKH-UHFFFAOYSA-N
MW392.64 g/mol
LogP4.11
Rot. Bonds4

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

1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 56769105) has the molecular formula C16H11BrClN3O2 and a molecular weight of 392.64 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
PubChem CID56769105
Molecular FormulaC16H11BrClN3O2
Molecular Weight392.64 g/mol
Exact Mass390.97
IUPAC Name1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(Br)c2)c1-c1cccc(Cl)c1
InChIInChI=1S/C16H11BrClN3O2/c17-12-5-1-3-10(7-12)9-21-15(14(16(22)23)19-20-21)11-4-2-6-13(18)8-11/h1-8H,9H2,(H,22,23)
InChIKeyCKVMZMRDTVHDKH-UHFFFAOYSA-N
XLogP4.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid (CID 56769105) is 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccc(Br)c2)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is CKVMZMRDTVHDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3O2/c17-12-5-1-3-10(7-12)9-21-15(14(16(22)23)19-20-21)11-4-2-6-13(18)8-11/h1-8H,9H2,(H,22,23).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid?
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid has a molecular weight of 392.64 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).