4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one

C12H16N4O — CID 107410187

IUPAC4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(CN)c1ccc(-n2cn[nH]c2=O)cc1
InChIInChI=1S/C12H16N4O/c1-12(2,7-13)9-3-5-10(6-4-9)16-8-14-15-11(16)17/h3-6,8H,7,13H2,1-2H3,(H,15,17)
InChIKeyVTTHZICKVZJRLJ-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.80
Rot. Bonds3

About 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one

4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410187) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410187
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)(CN)c1ccc(-n2cn[nH]c2=O)cc1
InChIInChI=1S/C12H16N4O/c1-12(2,7-13)9-3-5-10(6-4-9)16-8-14-15-11(16)17/h3-6,8H,7,13H2,1-2H3,(H,15,17)
InChIKeyVTTHZICKVZJRLJ-UHFFFAOYSA-N
XLogP0.80
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 107410187) is 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one is CC(C)(CN)c1ccc(-n2cn[nH]c2=O)cc1.
What is the InChIKey of 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VTTHZICKVZJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-12(2,7-13)9-3-5-10(6-4-9)16-8-14-15-11(16)17/h3-6,8H,7,13H2,1-2H3,(H,15,17).
What are the key properties of 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 232.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-amino-2-methylpropan-2-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).