1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid

C8H8Cl3N3O4 — CID 94946438

IUPAC1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C(=O)O)n1nnc(C(=O)O)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3N3O4/c1-7(2,6(17)18)14-4(8(9,10)11)3(5(15)16)12-13-14/h1-2H3,(H,15,16)(H,17,18)
InChIKeyUJRVACODWDNZCZ-UHFFFAOYSA-N
MW316.53 g/mol
LogP1.62
Rot. Bonds3

About 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid

1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid (PubChem CID 94946438) has the molecular formula C8H8Cl3N3O4 and a molecular weight of 316.53 g/mol. Its IUPAC name is 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid
PubChem CID94946438
Molecular FormulaC8H8Cl3N3O4
Molecular Weight316.53 g/mol
Exact Mass314.96
IUPAC Name1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C(=O)O)n1nnc(C(=O)O)c1C(Cl)(Cl)Cl
InChIInChI=1S/C8H8Cl3N3O4/c1-7(2,6(17)18)14-4(8(9,10)11)3(5(15)16)12-13-14/h1-2H3,(H,15,16)(H,17,18)
InChIKeyUJRVACODWDNZCZ-UHFFFAOYSA-N
XLogP1.62
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid (CID 94946438) is 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid is CC(C)(C(=O)O)n1nnc(C(=O)O)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid?
The InChIKey is UJRVACODWDNZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N3O4/c1-7(2,6(17)18)14-4(8(9,10)11)3(5(15)16)12-13-14/h1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid?
1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid has a molecular weight of 316.53 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxypropan-2-yl)-5-(trichloromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94946438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).