3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid

C7H7F3N4O3S — CID 122074663

IUPAC3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4O3S/c8-7(9,10)4-13-14-6(18-4)12-5(17)11-2-1-3(15)16/h1-2H2,(H,15,16)(H2,11,12,14,17)
InChIKeyARGZAIHJKXTSHO-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.15
Rot. Bonds4

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

3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid (PubChem CID 122074663) has the molecular formula C7H7F3N4O3S and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
PubChem CID122074663
Molecular FormulaC7H7F3N4O3S
Molecular Weight284.22 g/mol
Exact Mass284.02
IUPAC Name3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4O3S/c8-7(9,10)4-13-14-6(18-4)12-5(17)11-2-1-3(15)16/h1-2H2,(H,15,16)(H2,11,12,14,17)
InChIKeyARGZAIHJKXTSHO-UHFFFAOYSA-N
XLogP1.15
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid (CID 122074663) is 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid is O=C(O)CCNC(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
The InChIKey is ARGZAIHJKXTSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O3S/c8-7(9,10)4-13-14-6(18-4)12-5(17)11-2-1-3(15)16/h1-2H2,(H,15,16)(H2,11,12,14,17).
What are the key properties of 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid?
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid has a molecular weight of 284.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122074663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).