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

C6H6Cl3N3OS — CID 12851605

IUPACN-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide
SMILESCCC(=O)Nc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C6H6Cl3N3OS/c1-2-3(13)10-5-11-4(12-14-5)6(7,8)9/h2H2,1H3,(H,10,11,12,13)
InChIKeyYBBXNAJITVVNRP-UHFFFAOYSA-N
MW274.56 g/mol
LogP2.71
Rot. Bonds2

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

N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide (PubChem CID 12851605) has the molecular formula C6H6Cl3N3OS and a molecular weight of 274.56 g/mol. Its IUPAC name is N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide
PubChem CID12851605
Molecular FormulaC6H6Cl3N3OS
Molecular Weight274.56 g/mol
Exact Mass272.93
IUPAC NameN-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide
SMILESCCC(=O)Nc1nc(C(Cl)(Cl)Cl)ns1
InChIInChI=1S/C6H6Cl3N3OS/c1-2-3(13)10-5-11-4(12-14-5)6(7,8)9/h2H2,1H3,(H,10,11,12,13)
InChIKeyYBBXNAJITVVNRP-UHFFFAOYSA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.56
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Acetamido-3-Trichloromethyl-1,2,4-Thiadiazole
CID 12851600
3,3,3-trifluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)propanamide
CID 132295509
5-Trichloroacetamido-3-Trichloromethyl-1,2,4-Thiadiazole
CID 12851597
5-Chloroacetamido-3-Trichloromethyl-1,2,4-Thiadiazole
CID 12851599
N-(3-methyl-1,2,4-thiadiazol-5-yl)butanamide
CID 20719842
N-(3-methyl-1,2,4-thiadiazol-5-yl)propanamide
CID 20719845
N-(3-ethyl-1,2,4-thiadiazol-5-yl)acetamide
CID 21688984
N-(3-methyl-1,2,4-thiadiazol-5-yl)acetamide
CID 21688989
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanamide
CID 67953665
N-(3-ethyl-1,2,4-thiadiazol-5-yl)propanamide
CID 130009372
N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
CID 139991507
3-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)propanamide
CID 82109465

Frequently Asked Questions

What is the IUPAC name of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide?
The IUPAC name of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide (CID 12851605) is N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide.
What is the SMILES notation for N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide?
The canonical SMILES for N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide is CCC(=O)Nc1nc(C(Cl)(Cl)Cl)ns1.
What is the InChIKey of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide?
The InChIKey is YBBXNAJITVVNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl3N3OS/c1-2-3(13)10-5-11-4(12-14-5)6(7,8)9/h2H2,1H3,(H,10,11,12,13).
What are the key properties of N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide?
N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]propanamide has a molecular weight of 274.56 g/mol, XLogP of 2.71, 2 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]propanamide is sourced from PubChem (CID 12851605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).