4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide

C4H8IN3O2 — CID 142909465

IUPAC4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide
SMILESCC(=O)C1N=NNC1=O.I.[H][H]
InChIInChI=1S/C4H5N3O2.HI.H2/c1-2(8)3-4(9)6-7-5-3;;/h3H,1H3,(H,5,6,9);2*1H
InChIKeyZXVKOMZUGRTCHZ-UHFFFAOYSA-N
MW257.03 g/mol
LogP0.31
Rot. Bonds1

About 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide

4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide (PubChem CID 142909465) has the molecular formula C4H8IN3O2 and a molecular weight of 257.03 g/mol. Its IUPAC name is 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide
PubChem CID142909465
Molecular FormulaC4H8IN3O2
Molecular Weight257.03 g/mol
Exact Mass256.97
IUPAC Name4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide
SMILESCC(=O)C1N=NNC1=O.I.[H][H]
InChIInChI=1S/C4H5N3O2.HI.H2/c1-2(8)3-4(9)6-7-5-3;;/h3H,1H3,(H,5,6,9);2*1H
InChIKeyZXVKOMZUGRTCHZ-UHFFFAOYSA-N
XLogP0.31
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.03
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide?
The IUPAC name of 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide (CID 142909465) is 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide.
What is the SMILES notation for 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide?
The canonical SMILES for 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide is CC(=O)C1N=NNC1=O.I.[H][H].
What is the InChIKey of 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide?
The InChIKey is ZXVKOMZUGRTCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2.HI.H2/c1-2(8)3-4(9)6-7-5-3;;/h3H,1H3,(H,5,6,9);2*1H.
What are the key properties of 4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide?
4-acetyl-1,4-dihydrotriazol-5-one;molecular hydrogen;hydroiodide has a molecular weight of 257.03 g/mol, XLogP of 0.31, 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;molecular hydrogen;hydroiodide is sourced from PubChem (CID 142909465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).