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

C5HCl6N3OS — CID 12851597

IUPAC2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide
SMILESO=C(Nc1nc(C(Cl)(Cl)Cl)ns1)C(Cl)(Cl)Cl
InChIInChI=1S/C5HCl6N3OS/c6-4(7,8)1-12-3(16-14-1)13-2(15)5(9,10)11/h(H,12,13,14,15)
InChIKeyNFRZFSOMAHJBDT-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.67
Rot. Bonds1

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

2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide (PubChem CID 12851597) has the molecular formula C5HCl6N3OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide
PubChem CID12851597
Molecular FormulaC5HCl6N3OS
Molecular Weight363.87 g/mol
Exact Mass360.80
IUPAC Name2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide
SMILESO=C(Nc1nc(C(Cl)(Cl)Cl)ns1)C(Cl)(Cl)Cl
InChIInChI=1S/C5HCl6N3OS/c6-4(7,8)1-12-3(16-14-1)13-2(15)5(9,10)11/h(H,12,13,14,15)
InChIKeyNFRZFSOMAHJBDT-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.67
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 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide (CID 12851597) is 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide is O=C(Nc1nc(C(Cl)(Cl)Cl)ns1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
The InChIKey is NFRZFSOMAHJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl6N3OS/c6-4(7,8)1-12-3(16-14-1)13-2(15)5(9,10)11/h(H,12,13,14,15).
What are the key properties of 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide?
2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide has a molecular weight of 363.87 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 12851597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).