2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid

C7H9F3N4O4 — CID 155888588

IUPAC2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cn1cncn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N4O2.C2HF3O2/c6-4(5(10)11)1-9-3-7-2-8-9;3-2(4,5)1(6)7/h2-4H,1,6H2,(H,10,11);(H,6,7)
InChIKeyGCLNFRPJZRUCQM-UHFFFAOYSA-N
MW270.17 g/mol
LogP-0.68
Rot. Bonds3

About 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid

2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155888588) has the molecular formula C7H9F3N4O4 and a molecular weight of 270.17 g/mol. Its IUPAC name is 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155888588
Molecular FormulaC7H9F3N4O4
Molecular Weight270.17 g/mol
Exact Mass270.06
IUPAC Name2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(Cn1cncn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N4O2.C2HF3O2/c6-4(5(10)11)1-9-3-7-2-8-9;3-2(4,5)1(6)7/h2-4H,1,6H2,(H,10,11);(H,6,7)
InChIKeyGCLNFRPJZRUCQM-UHFFFAOYSA-N
XLogP-0.68
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 155888588) is 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid is NC(Cn1cncn1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GCLNFRPJZRUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2.C2HF3O2/c6-4(5(10)11)1-9-3-7-2-8-9;3-2(4,5)1(6)7/h2-4H,1,6H2,(H,10,11);(H,6,7).
What are the key properties of 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid?
2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 270.17 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,2,4-triazol-1-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155888588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).