2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate

C5H8N4O2 — CID 74699888

IUPAC2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate
SMILES[NH3+]C(Cc1ncn[nH]1)C(=O)[O-]
InChIInChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)
InChIKeyCAPORZWUTKSILW-UHFFFAOYSA-N
MW156.15 g/mol
LogP-3.29
Rot. Bonds3

About 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate

2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 74699888) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate
PubChem CID74699888
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate
SMILES[NH3+]C(Cc1ncn[nH]1)C(=O)[O-]
InChIInChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)
InChIKeyCAPORZWUTKSILW-UHFFFAOYSA-N
XLogP-3.29
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate (CID 74699888) is 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate is [NH3+]C(Cc1ncn[nH]1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is CAPORZWUTKSILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9).
What are the key properties of 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate?
2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 156.15 g/mol, XLogP of -3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 74699888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).