5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid

C8H10F3N3O2S — CID 107304344

IUPAC5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESO=C(O)CCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-13-7(17-14-6)12-4-2-1-3-5(15)16/h1-4H2,(H,15,16)(H,12,13,14)
InChIKeyVCKULPNIWYYWLR-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.22
Rot. Bonds6

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

5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (PubChem CID 107304344) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
PubChem CID107304344
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESO=C(O)CCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c9-8(10,11)6-13-7(17-14-6)12-4-2-1-3-5(15)16/h1-4H2,(H,15,16)(H,12,13,14)
InChIKeyVCKULPNIWYYWLR-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The IUPAC name of 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (CID 107304344) is 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.
What is the SMILES notation for 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The canonical SMILES for 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is O=C(O)CCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The InChIKey is VCKULPNIWYYWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c9-8(10,11)6-13-7(17-14-6)12-4-2-1-3-5(15)16/h1-4H2,(H,15,16)(H,12,13,14).
What are the key properties of 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is sourced from PubChem (CID 107304344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).