5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid

C28H19Cl2N3O3 — CID 160536392

IUPAC5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc(Cl)c(Cl)c2)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H19Cl2N3O3/c29-23-17-16-22(18-24(23)30)36-26-25(27(34)35)33(32-31-26)28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,34,35)
InChIKeyLMTWRICWGTXXLK-UHFFFAOYSA-N
MW516.38 g/mol
LogP6.92
Rot. Bonds7

About 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid

5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid (PubChem CID 160536392) has the molecular formula C28H19Cl2N3O3 and a molecular weight of 516.38 g/mol. Its IUPAC name is 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid
PubChem CID160536392
Molecular FormulaC28H19Cl2N3O3
Molecular Weight516.38 g/mol
Exact Mass515.08
IUPAC Name5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid
SMILESO=C(O)c1c(Oc2ccc(Cl)c(Cl)c2)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H19Cl2N3O3/c29-23-17-16-22(18-24(23)30)36-26-25(27(34)35)33(32-31-26)28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,34,35)
InChIKeyLMTWRICWGTXXLK-UHFFFAOYSA-N
XLogP6.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.38
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylic acid
CID 159602308
3-(acetyloxymethyl)-5-(3,4-dichlorophenoxy)triazole-4-carboxylic acid
CID 148641480
2-methylpropanoyloxymethyl 5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-trityltriazole-4-carboxylate
CID 159602310
5-(3,4-dichlorophenoxy)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]oxymethyl]triazole-4-carboxylic acid
CID 155250418
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
2-(3,4-dichlorophenoxy)-6-methylpyridine-3-carboxylic acid
CID 62703441
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
5-(3,4-dichlorophenoxy)naphthalene-2-carboxylic acid
CID 155213927
2-(3,4-dichlorophenoxy)-3-fluorobenzoic acid
CID 55101715
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
1-[2-(3,4-dichlorophenoxy)phenyl]ethanone
CID 60699063

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid (CID 160536392) is 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid is O=C(O)c1c(Oc2ccc(Cl)c(Cl)c2)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid?
The InChIKey is LMTWRICWGTXXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3/c29-23-17-16-22(18-24(23)30)36-26-25(27(34)35)33(32-31-26)28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,34,35).
What are the key properties of 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid?
5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid has a molecular weight of 516.38 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenoxy)-3-trityltriazole-4-carboxylic acid is sourced from PubChem (CID 160536392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).