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

C5H11N4O+ — CID 123805605

IUPAC3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
SMILESC[n+]1[nH]c(=O)[nH]c1CCN
InChIInChI=1S/C5H10N4O/c1-9-4(2-3-6)7-5(10)8-9/h2-3,6H2,1H3,(H,8,10)/p+1
InChIKeyLUEGZKFQTZWWIO-UHFFFAOYSA-O
MW143.17 g/mol
LogP-1.97
Rot. Bonds2

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

3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one (PubChem CID 123805605) has the molecular formula C5H11N4O+ and a molecular weight of 143.17 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
PubChem CID123805605
Molecular FormulaC5H11N4O+
Molecular Weight143.17 g/mol
Exact Mass143.09
IUPAC Name3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
SMILESC[n+]1[nH]c(=O)[nH]c1CCN
InChIInChI=1S/C5H10N4O/c1-9-4(2-3-6)7-5(10)8-9/h2-3,6H2,1H3,(H,8,10)/p+1
InChIKeyLUEGZKFQTZWWIO-UHFFFAOYSA-O
XLogP-1.97
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminopropyl)-2,3-dihydro-1H-1,2,4-triazol-3-one hydrochloride
CID 135966758
3-(2-aminoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 135966760
3-(2-Aminoethyl)-1H-1,2,4-triazol-5(4H)-one
CID 135873057
5-(3-Aminopropyl)-2,3-dihydro-1H-1,2,4-triazol-3-one
CID 135966759
5-(1-Amino-ethyl)-2,4-dihydro-[1,2,4]triazol-3-one
CID 135742573
3-ethyl-4-(methylamino)-1H-1,2,4-triazol-5-one
CID 14801431
5-(2-(Methylamino)ethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 136168643
3-[2-(Dimethylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136996780
2-Methyl-3-propan-2-yl-1,4-dihydro-1,2,4-triazol-2-ium-5-one
CID 172548598
4-amino-3-(2-hydrazinylethyl)-1H-1,2,4-triazol-5-one
CID 384781
5-(2-aminoethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 51000362
3-(4-Aminobutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135987405

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
The IUPAC name of 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one (CID 123805605) is 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
The canonical SMILES for 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one is C[n+]1[nH]c(=O)[nH]c1CCN.
What is the InChIKey of 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
The InChIKey is LUEGZKFQTZWWIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N4O/c1-9-4(2-3-6)7-5(10)8-9/h2-3,6H2,1H3,(H,8,10)/p+1.
What are the key properties of 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one?
3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one has a molecular weight of 143.17 g/mol, XLogP of -1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2-methyl-1,4-dihydro-1,2,4-triazol-2-ium-5-one is sourced from PubChem (CID 123805605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).