1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid

C4H2Cl3N3O2 — CID 149434991

IUPAC1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H2Cl3N3O2/c5-4(6,7)10-1-8-2(9-10)3(11)12/h1H,(H,11,12)
InChIKeyPSCDQDNTOMFWGO-UHFFFAOYSA-N
MW230.44 g/mol
LogP1.26
Rot. Bonds1

About 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid

1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 149434991) has the molecular formula C4H2Cl3N3O2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID149434991
Molecular FormulaC4H2Cl3N3O2
Molecular Weight230.44 g/mol
Exact Mass228.92
IUPAC Name1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncn(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C4H2Cl3N3O2/c5-4(6,7)10-1-8-2(9-10)3(11)12/h1H,(H,11,12)
InChIKeyPSCDQDNTOMFWGO-UHFFFAOYSA-N
XLogP1.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid (CID 149434991) is 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncn(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PSCDQDNTOMFWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl3N3O2/c5-4(6,7)10-1-8-2(9-10)3(11)12/h1H,(H,11,12).
What are the key properties of 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid?
1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 230.44 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 149434991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).