1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid

C9H5ClIN3O2 — CID 107626200

IUPAC1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)cc2I)nn1
InChIInChI=1S/C9H5ClIN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyUILBGDCSRSRUFG-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.22
Rot. Bonds2

About 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid

1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid (PubChem CID 107626200) has the molecular formula C9H5ClIN3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
PubChem CID107626200
Molecular FormulaC9H5ClIN3O2
Molecular Weight349.52 g/mol
Exact Mass348.91
IUPAC Name1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(Cl)cc2I)nn1
InChIInChI=1S/C9H5ClIN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyUILBGDCSRSRUFG-UHFFFAOYSA-N
XLogP2.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
CID 141175778
1-(4-bromo-2-chlorophenyl)triazole-4-carboxylic acid
CID 43347403
[1-(4-chloro-2-hydroxyphenyl)triazol-4-yl]-phenylmethanone
CID 86296299
methyl 1-(2,5-dichlorophenyl)triazole-4-carboxylate
CID 122241295
1-(2-bromo-3-chlorophenyl)triazole-4-carboxylic acid
CID 103480414
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865685
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259
5-chloro-2-(4-chlorotriazol-1-yl)benzamide
CID 167015047
1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 66475268
1-(3-chloro-4-nitrophenyl)triazole-4-carboxylic acid
CID 82864487
N-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 38955384

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid (CID 107626200) is 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(Cl)cc2I)nn1.
What is the InChIKey of 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid?
The InChIKey is UILBGDCSRSRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClIN3O2/c10-5-1-2-8(6(11)3-5)14-4-7(9(15)16)12-13-14/h1-4H,(H,15,16).
What are the key properties of 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid?
1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid has a molecular weight of 349.52 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-iodophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 107626200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).