4-acetyl-1,4-dihydrotriazol-5-one

C4H5N3O2 — CID 130027708

IUPAC4-acetyl-1,4-dihydrotriazol-5-one
SMILESCC(=O)C1N=NNC1=O
InChIInChI=1S/C4H5N3O2/c1-2(8)3-4(9)6-7-5-3/h3H,1H3,(H,5,6,9)
InChIKeyCTEGUKBWTHEIJK-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.56
Rot. Bonds1

About 4-acetyl-1,4-dihydrotriazol-5-one

4-acetyl-1,4-dihydrotriazol-5-one (PubChem CID 130027708) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 4-acetyl-1,4-dihydrotriazol-5-one.

Molecular Properties

Compound Name4-acetyl-1,4-dihydrotriazol-5-one
PubChem CID130027708
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name4-acetyl-1,4-dihydrotriazol-5-one
SMILESCC(=O)C1N=NNC1=O
InChIInChI=1S/C4H5N3O2/c1-2(8)3-4(9)6-7-5-3/h3H,1H3,(H,5,6,9)
InChIKeyCTEGUKBWTHEIJK-UHFFFAOYSA-N
XLogP-0.56
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1,4-dihydrotriazol-5-one?
The IUPAC name of 4-acetyl-1,4-dihydrotriazol-5-one (CID 130027708) is 4-acetyl-1,4-dihydrotriazol-5-one.
What is the SMILES notation for 4-acetyl-1,4-dihydrotriazol-5-one?
The canonical SMILES for 4-acetyl-1,4-dihydrotriazol-5-one is CC(=O)C1N=NNC1=O.
What is the InChIKey of 4-acetyl-1,4-dihydrotriazol-5-one?
The InChIKey is CTEGUKBWTHEIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c1-2(8)3-4(9)6-7-5-3/h3H,1H3,(H,5,6,9).
What are the key properties of 4-acetyl-1,4-dihydrotriazol-5-one?
4-acetyl-1,4-dihydrotriazol-5-one has a molecular weight of 127.10 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1,4-dihydrotriazol-5-one is sourced from PubChem (CID 130027708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).