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

C8H16N4O — CID 81488150

IUPAC3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C8H16N4O/c1-5(9)6-10-11-7(13)12(6)8(2,3)4/h5H,9H2,1-4H3,(H,11,13)
InChIKeyQFMFUZPYIIBTKU-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.35
Rot. Bonds1

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

3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one (PubChem CID 81488150) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
PubChem CID81488150
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C8H16N4O/c1-5(9)6-10-11-7(13)12(6)8(2,3)4/h5H,9H2,1-4H3,(H,11,13)
InChIKeyQFMFUZPYIIBTKU-UHFFFAOYSA-N
XLogP0.35
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one (CID 81488150) is 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one is CC(N)c1n[nH]c(=O)n1C(C)(C)C.
What is the InChIKey of 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is QFMFUZPYIIBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-5(9)6-10-11-7(13)12(6)8(2,3)4/h5H,9H2,1-4H3,(H,11,13).
What are the key properties of 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one?
3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-tert-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).