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

C5H8N4O2 — CID 19620639

IUPAC3-(3-amino-1,2,4-triazol-1-yl)propanoic acid
SMILESNc1ncn(CCC(=O)O)n1
InChIInChI=1S/C5H8N4O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H2,6,8)(H,10,11)
InChIKeyIRWIBRVWUGWMCK-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.67
Rot. Bonds3

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

3-(3-amino-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 19620639) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-1,2,4-triazol-1-yl)propanoic acid
PubChem CID19620639
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name3-(3-amino-1,2,4-triazol-1-yl)propanoic acid
SMILESNc1ncn(CCC(=O)O)n1
InChIInChI=1S/C5H8N4O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H2,6,8)(H,10,11)
InChIKeyIRWIBRVWUGWMCK-UHFFFAOYSA-N
XLogP-0.67
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid (CID 19620639) is 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid is Nc1ncn(CCC(=O)O)n1.
What is the InChIKey of 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is IRWIBRVWUGWMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H2,6,8)(H,10,11).
What are the key properties of 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid?
3-(3-amino-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 156.15 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 19620639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).