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

C3H6N3O+ — CID 149238695

IUPAC3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one
SMILESCC1=N[NH2+]C(=O)N1
InChIInChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)/p+1
InChIKeyXLSXXXARCKJHOR-UHFFFAOYSA-O
MW100.10 g/mol
LogP-1.39
Rot. Bonds

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

3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one (PubChem CID 149238695) has the molecular formula C3H6N3O+ and a molecular weight of 100.10 g/mol. Its IUPAC name is 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one.

Molecular Properties

Compound Name3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one
PubChem CID149238695
Molecular FormulaC3H6N3O+
Molecular Weight100.10 g/mol
Exact Mass100.05
IUPAC Name3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one
SMILESCC1=N[NH2+]C(=O)N1
InChIInChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)/p+1
InChIKeyXLSXXXARCKJHOR-UHFFFAOYSA-O
XLogP-1.39
TPSA58.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.10
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
5-methyl-1H-1,2,4-triazol-3-ol
CID 135429738
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
4-Amino-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 575002
3-(Difluoromethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136117637
3-(Iodomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136478047
Ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one
CID 141778858
3-Methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
CID 141831916
Ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one
CID 141831928
2-amino-5-methyl-4H-1,2,4-triazol-3-one
CID 142182325
Ethane;3-ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 143054658
5-Methyl-1,4-diaza-2-azanidacyclopent-5-en-3-one;rubidium(1+)
CID 144521912

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one?
The IUPAC name of 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one (CID 149238695) is 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one.
What is the SMILES notation for 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one?
The canonical SMILES for 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one is CC1=N[NH2+]C(=O)N1.
What is the InChIKey of 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one?
The InChIKey is XLSXXXARCKJHOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)/p+1.
What are the key properties of 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one?
3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one has a molecular weight of 100.10 g/mol, XLogP of -1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dihydro-1,2,4-triazol-1-ium-5-one is sourced from PubChem (CID 149238695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).