3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide

C4H2Cl3N3O2 — CID 20522298

IUPAC3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(C(Cl)(Cl)Cl)no1
InChIInChI=1S/C4H2Cl3N3O2/c5-4(6,7)3-9-2(1(8)11)12-10-3/h(H2,8,11)
InChIKeyCTJSLZRAYXCAGQ-UHFFFAOYSA-N
MW230.44 g/mol
LogP1.00
Rot. Bonds1

About 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide

3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 20522298) has the molecular formula C4H2Cl3N3O2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID20522298
Molecular FormulaC4H2Cl3N3O2
Molecular Weight230.44 g/mol
Exact Mass228.92
IUPAC Name3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(C(Cl)(Cl)Cl)no1
InChIInChI=1S/C4H2Cl3N3O2/c5-4(6,7)3-9-2(1(8)11)12-10-3/h(H2,8,11)
InChIKeyCTJSLZRAYXCAGQ-UHFFFAOYSA-N
XLogP1.00
TPSA82.01 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 ≤ 51.00
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 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide (CID 20522298) is 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(C(Cl)(Cl)Cl)no1.
What is the InChIKey of 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CTJSLZRAYXCAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl3N3O2/c5-4(6,7)3-9-2(1(8)11)12-10-3/h(H2,8,11).
What are the key properties of 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide?
3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 230.44 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 20522298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).