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

C11H14F3N3O2S — CID 107304398

IUPAC2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-16-10(20-17-9)15-7-5-3-1-2-4-6(7)8(18)19/h6-7H,1-5H2,(H,18,19)(H,15,16,17)
InChIKeyXTVVIQAHJYZDCD-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.00
Rot. Bonds3

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

2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid (PubChem CID 107304398) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid
PubChem CID107304398
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-16-10(20-17-9)15-7-5-3-1-2-4-6(7)8(18)19/h6-7H,1-5H2,(H,18,19)(H,15,16,17)
InChIKeyXTVVIQAHJYZDCD-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid (CID 107304398) is 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is XTVVIQAHJYZDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)9-16-10(20-17-9)15-7-5-3-1-2-4-6(7)8(18)19/h6-7H,1-5H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid?
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107304398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).