1-(5-amino-1,2,4-triazol-1-yl)ethanone

C4H6N4O — CID 13098079

IUPAC1-(5-amino-1,2,4-triazol-1-yl)ethanone
SMILESCC(=O)n1ncnc1N
InChIInChI=1S/C4H6N4O/c1-3(9)8-4(5)6-2-7-8/h2H,1H3,(H2,5,6,7)
InChIKeyUACBETWLAYWFOH-UHFFFAOYSA-N
MW126.12 g/mol
LogP-0.48
Rot. Bonds

About 1-(5-amino-1,2,4-triazol-1-yl)ethanone

1-(5-amino-1,2,4-triazol-1-yl)ethanone (PubChem CID 13098079) has the molecular formula C4H6N4O and a molecular weight of 126.12 g/mol. Its IUPAC name is 1-(5-amino-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1,2,4-triazol-1-yl)ethanone
PubChem CID13098079
Molecular FormulaC4H6N4O
Molecular Weight126.12 g/mol
Exact Mass126.05
IUPAC Name1-(5-amino-1,2,4-triazol-1-yl)ethanone
SMILESCC(=O)n1ncnc1N
InChIInChI=1S/C4H6N4O/c1-3(9)8-4(5)6-2-7-8/h2H,1H3,(H2,5,6,7)
InChIKeyUACBETWLAYWFOH-UHFFFAOYSA-N
XLogP-0.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.12
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(5-amino-1,2,4-triazol-1-yl)ethanone (CID 13098079) is 1-(5-amino-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-amino-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(5-amino-1,2,4-triazol-1-yl)ethanone is CC(=O)n1ncnc1N.
What is the InChIKey of 1-(5-amino-1,2,4-triazol-1-yl)ethanone?
The InChIKey is UACBETWLAYWFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O/c1-3(9)8-4(5)6-2-7-8/h2H,1H3,(H2,5,6,7).
What are the key properties of 1-(5-amino-1,2,4-triazol-1-yl)ethanone?
1-(5-amino-1,2,4-triazol-1-yl)ethanone has a molecular weight of 126.12 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 13098079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).