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

C6H11N3O2 — CID 142909787

IUPAC4-acetyl-1,4-dihydrotriazol-5-one;ethane
SMILESCC.CC(=O)C1N=NNC1=O
InChIInChI=1S/C4H5N3O2.C2H6/c1-2(8)3-4(9)6-7-5-3;1-2/h3H,1H3,(H,5,6,9);1-2H3
InChIKeyTWTXEXNKRQRWFS-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.47
Rot. Bonds1

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

4-acetyl-1,4-dihydrotriazol-5-one;ethane (PubChem CID 142909787) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-acetyl-1,4-dihydrotriazol-5-one;ethane.

Molecular Properties

Compound Name4-acetyl-1,4-dihydrotriazol-5-one;ethane
PubChem CID142909787
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name4-acetyl-1,4-dihydrotriazol-5-one;ethane
SMILESCC.CC(=O)C1N=NNC1=O
InChIInChI=1S/C4H5N3O2.C2H6/c1-2(8)3-4(9)6-7-5-3;1-2/h3H,1H3,(H,5,6,9);1-2H3
InChIKeyTWTXEXNKRQRWFS-UHFFFAOYSA-N
XLogP0.47
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.47
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;ethane?
The IUPAC name of 4-acetyl-1,4-dihydrotriazol-5-one;ethane (CID 142909787) is 4-acetyl-1,4-dihydrotriazol-5-one;ethane.
What is the SMILES notation for 4-acetyl-1,4-dihydrotriazol-5-one;ethane?
The canonical SMILES for 4-acetyl-1,4-dihydrotriazol-5-one;ethane is CC.CC(=O)C1N=NNC1=O.
What is the InChIKey of 4-acetyl-1,4-dihydrotriazol-5-one;ethane?
The InChIKey is TWTXEXNKRQRWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2.C2H6/c1-2(8)3-4(9)6-7-5-3;1-2/h3H,1H3,(H,5,6,9);1-2H3.
What are the key properties of 4-acetyl-1,4-dihydrotriazol-5-one;ethane?
4-acetyl-1,4-dihydrotriazol-5-one;ethane has a molecular weight of 157.17 g/mol, XLogP of 0.47, 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;ethane is sourced from PubChem (CID 142909787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).