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

C8H16N4O — CID 81480471

IUPAC4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C8H16N4O/c1-8(2,3)12-6(5-9-4)10-11-7(12)13/h9H,5H2,1-4H3,(H,11,13)
InChIKeyOBHQRGUTWQYVGM-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.05
Rot. Bonds2

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

4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (PubChem CID 81480471) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
PubChem CID81480471
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1C(C)(C)C
InChIInChI=1S/C8H16N4O/c1-8(2,3)12-6(5-9-4)10-11-7(12)13/h9H,5H2,1-4H3,(H,11,13)
InChIKeyOBHQRGUTWQYVGM-UHFFFAOYSA-N
XLogP0.05
TPSA62.71 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 ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one (CID 81480471) is 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OBHQRGUTWQYVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-8(2,3)12-6(5-9-4)10-11-7(12)13/h9H,5H2,1-4H3,(H,11,13).
What are the key properties of 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one?
4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81480471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).