5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid

C22H16IN3O2 — CID 151203914

IUPAC5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(I)nn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16IN3O2/c23-21-24-19(20(27)28)26(25-21)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,27,28)
InChIKeyNIWNJFWBEARDMD-UHFFFAOYSA-N
MW481.29 g/mol
LogP4.42
Rot. Bonds5

About 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid

5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid (PubChem CID 151203914) has the molecular formula C22H16IN3O2 and a molecular weight of 481.29 g/mol. Its IUPAC name is 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid
PubChem CID151203914
Molecular FormulaC22H16IN3O2
Molecular Weight481.29 g/mol
Exact Mass481.03
IUPAC Name5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(I)nn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16IN3O2/c23-21-24-19(20(27)28)26(25-21)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,27,28)
InChIKeyNIWNJFWBEARDMD-UHFFFAOYSA-N
XLogP4.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tritylimidazole-4-carboxylic acid
CID 10570117
4-iodo-3,5-dimethyl-1-tritylpyrazole
CID 102228984
(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
CID 141079201
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
CID 118365008
bis(3-tritylimidazol-4-yl)methanone
CID 174611093
1-trityl-1,2,4-triazole-3-carboxamide
CID 141176875
4-iodo-1-tritylimidazole;palladium
CID 174711966
7-fluoro-3-(3-fluorophenyl)-1-tritylindazole-5-carboxylic acid
CID 22260752
2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
CID 122588764
5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid
CID 160536392
acetic acid;1-tritylimidazole
CID 67535266

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid (CID 151203914) is 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(I)nn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NIWNJFWBEARDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16IN3O2/c23-21-24-19(20(27)28)26(25-21)22(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,27,28).
What are the key properties of 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid?
5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 481.29 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 151203914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).