4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one

C12H16N4O — CID 70169680

IUPAC4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N)cc2)c1=O
InChIInChI=1S/C12H16N4O/c1-3-9(2)16-12(17)15(8-14-16)11-6-4-10(13)5-7-11/h4-9H,3,13H2,1-2H3
InChIKeyPOHGQQJENWNGNE-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.59
Rot. Bonds3

About 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one

4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one (PubChem CID 70169680) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one
PubChem CID70169680
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N)cc2)c1=O
InChIInChI=1S/C12H16N4O/c1-3-9(2)16-12(17)15(8-14-16)11-6-4-10(13)5-7-11/h4-9H,3,13H2,1-2H3
InChIKeyPOHGQQJENWNGNE-UHFFFAOYSA-N
XLogP1.59
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one (CID 70169680) is 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N)cc2)c1=O.
What is the InChIKey of 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one?
The InChIKey is POHGQQJENWNGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-9(2)16-12(17)15(8-14-16)11-6-4-10(13)5-7-11/h4-9H,3,13H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one?
4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one has a molecular weight of 232.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 70169680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).