2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H10F3N3O2S — CID 79798369

IUPAC2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1nc(C2CC2)ns1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c1-8(6(16)17,9(10,11)12)14-7-13-5(15-18-7)4-2-3-4/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyDNPMGTXRTWXKDX-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.23
Rot. Bonds4

About 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798369) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798369
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1nc(C2CC2)ns1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c1-8(6(16)17,9(10,11)12)14-7-13-5(15-18-7)4-2-3-4/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyDNPMGTXRTWXKDX-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798369) is 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1nc(C2CC2)ns1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is DNPMGTXRTWXKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-8(6(16)17,9(10,11)12)14-7-13-5(15-18-7)4-2-3-4/h4H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).