3,4-dihydro-1,2,4-triazol-2-ium-5-one

C2H4N3O+ — CID 101365402

IUPAC3,4-dihydro-1,2,4-triazol-2-ium-5-one
SMILESO=C1N=[NH+]CN1
InChIInChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H2,(H,3,6)/p+1
InChIKeyZHZYGIQVBQWOJJ-UHFFFAOYSA-O
MW86.07 g/mol
LogP-1.80
Rot. Bonds

About 3,4-dihydro-1,2,4-triazol-2-ium-5-one

3,4-dihydro-1,2,4-triazol-2-ium-5-one (PubChem CID 101365402) has the molecular formula C2H4N3O+ and a molecular weight of 86.07 g/mol. Its IUPAC name is 3,4-dihydro-1,2,4-triazol-2-ium-5-one.

Molecular Properties

Compound Name3,4-dihydro-1,2,4-triazol-2-ium-5-one
PubChem CID101365402
Molecular FormulaC2H4N3O+
Molecular Weight86.07 g/mol
Exact Mass86.03
IUPAC Name3,4-dihydro-1,2,4-triazol-2-ium-5-one
SMILESO=C1N=[NH+]CN1
InChIInChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H2,(H,3,6)/p+1
InChIKeyZHZYGIQVBQWOJJ-UHFFFAOYSA-O
XLogP-1.80
TPSA55.43 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.07
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1,2,4-triazol-2-ium-5-one?
The IUPAC name of 3,4-dihydro-1,2,4-triazol-2-ium-5-one (CID 101365402) is 3,4-dihydro-1,2,4-triazol-2-ium-5-one.
What is the SMILES notation for 3,4-dihydro-1,2,4-triazol-2-ium-5-one?
The canonical SMILES for 3,4-dihydro-1,2,4-triazol-2-ium-5-one is O=C1N=[NH+]CN1.
What is the InChIKey of 3,4-dihydro-1,2,4-triazol-2-ium-5-one?
The InChIKey is ZHZYGIQVBQWOJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H2,(H,3,6)/p+1.
What are the key properties of 3,4-dihydro-1,2,4-triazol-2-ium-5-one?
3,4-dihydro-1,2,4-triazol-2-ium-5-one has a molecular weight of 86.07 g/mol, XLogP of -1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1,2,4-triazol-2-ium-5-one is sourced from PubChem (CID 101365402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).