3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid

C5H8N4O2 — CID 25248730

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid
SMILESNc1n[nH]c(CCC(=O)O)n1
InChIInChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)
InChIKeyAKCLMRLUECNBLP-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.60
Rot. Bonds3

About 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid

3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid (PubChem CID 25248730) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid
PubChem CID25248730
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid
SMILESNc1n[nH]c(CCC(=O)O)n1
InChIInChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)
InChIKeyAKCLMRLUECNBLP-UHFFFAOYSA-N
XLogP-0.60
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid (CID 25248730) is 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid is Nc1n[nH]c(CCC(=O)O)n1.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid?
The InChIKey is AKCLMRLUECNBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid?
3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid has a molecular weight of 156.15 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid is sourced from PubChem (CID 25248730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).