N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide

C5H4Cl3N3OS — CID 12851600

IUPACN-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H4Cl3N3OS/c1-2(12)9-4-10-3(11-13-4)5(6,7)8/h1H3,(H,9,10,11,12)
InChIKeyHFOUEJRQTQPNEA-UHFFFAOYSA-N
MW260.53 g/mol
LogP2.32
Rot. Bonds1

About N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide

N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide (PubChem CID 12851600) has the molecular formula C5H4Cl3N3OS and a molecular weight of 260.53 g/mol. Its IUPAC name is N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide
PubChem CID12851600
Molecular FormulaC5H4Cl3N3OS
Molecular Weight260.53 g/mol
Exact Mass258.91
IUPAC NameN-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C5H4Cl3N3OS/c1-2(12)9-4-10-3(11-13-4)5(6,7)8/h1H3,(H,9,10,11,12)
InChIKeyHFOUEJRQTQPNEA-UHFFFAOYSA-N
XLogP2.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.53
LogP ≤ 52.32
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 N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide (CID 12851600) is N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide is CC(=O)Nc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
The InChIKey is HFOUEJRQTQPNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3N3OS/c1-2(12)9-4-10-3(11-13-4)5(6,7)8/h1H3,(H,9,10,11,12).
What are the key properties of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide has a molecular weight of 260.53 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 12851600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).