5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one

C8H16N4O — CID 136966029

IUPAC5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCN)[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-8(2,3)12-7(13)10-6(11-12)4-5-9/h4-5,9H2,1-3H3,(H,10,11,13)
InChIKeyZBFIZAAWNARFIY-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.17
Rot. Bonds2

About 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one

5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one (PubChem CID 136966029) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
PubChem CID136966029
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
SMILESCC(C)(C)n1nc(CCN)[nH]c1=O
InChIInChI=1S/C8H16N4O/c1-8(2,3)12-7(13)10-6(11-12)4-5-9/h4-5,9H2,1-3H3,(H,10,11,13)
InChIKeyZBFIZAAWNARFIY-UHFFFAOYSA-N
XLogP-0.17
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-4-(methylamino)-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide
CID 14801437
2-tert-butyl-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136482578
2,5-ditert-butyl-4H-1,2,4-triazol-3-one
CID 136994976
2-tert-butyl-5-ethyl-4H-1,2,4-triazol-3-one
CID 137301467
3-[2-(Tert-butylamino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136041656
2-(2-aminopropyl)-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136313214
2-[2-(methylamino)ethyl]-5-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136313215
2-(3-aminopropyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136329549
5-(aminomethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
CID 136965975
5-(2-aminoethyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136965977
5-(3-aminopropyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 136966028
5-(3-aminopropyl)-2-tert-butyl-4H-1,2,4-triazol-3-one
CID 136982061

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one (CID 136966029) is 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one is CC(C)(C)n1nc(CCN)[nH]c1=O.
What is the InChIKey of 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
The InChIKey is ZBFIZAAWNARFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-8(2,3)12-7(13)10-6(11-12)4-5-9/h4-5,9H2,1-3H3,(H,10,11,13).
What are the key properties of 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one?
5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one has a molecular weight of 184.24 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-tert-butyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136966029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).