ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate

C9H12F3N3O2S — CID 107304357

IUPACethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-2-17-6(16)4-3-5-13-8-14-7(15-18-8)9(10,11)12/h2-5H2,1H3,(H,13,14,15)
InChIKeyDMDXRLGPQSMBRR-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.31
Rot. Bonds6

About ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate

ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate (PubChem CID 107304357) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
PubChem CID107304357
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Nameethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-2-17-6(16)4-3-5-13-8-14-7(15-18-8)9(10,11)12/h2-5H2,1H3,(H,13,14,15)
InChIKeyDMDXRLGPQSMBRR-UHFFFAOYSA-N
XLogP2.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate
CID 171808651
N-(4-propan-2-yloxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106012336
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304260
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
2-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304401
3-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304403
Methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304754
Ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304838
N-(4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304871
N-[4-(2-methoxyethoxy)butyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305126
Methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate
CID 107305856
Ethyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 113943861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate (CID 107304357) is ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate is CCOC(=O)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
The InChIKey is DMDXRLGPQSMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-2-17-6(16)4-3-5-13-8-14-7(15-18-8)9(10,11)12/h2-5H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate has a molecular weight of 283.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate is sourced from PubChem (CID 107304357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).