1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one

C12H17N3O — CID 10513083

IUPAC1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one
SMILESCC(C)C1CN(c2ccccc2)NC(=O)N1
InChIInChI=1S/C12H17N3O/c1-9(2)11-8-15(14-12(16)13-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,13,14,16)
InChIKeyZANGYPYBJDVPLH-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.75
Rot. Bonds2

About 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one

1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one (PubChem CID 10513083) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one
PubChem CID10513083
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one
SMILESCC(C)C1CN(c2ccccc2)NC(=O)N1
InChIInChI=1S/C12H17N3O/c1-9(2)11-8-15(14-12(16)13-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,13,14,16)
InChIKeyZANGYPYBJDVPLH-UHFFFAOYSA-N
XLogP1.75
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one?
The IUPAC name of 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one (CID 10513083) is 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one?
The canonical SMILES for 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one is CC(C)C1CN(c2ccccc2)NC(=O)N1.
What is the InChIKey of 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one?
The InChIKey is ZANGYPYBJDVPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(2)11-8-15(14-12(16)13-11)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one?
1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one has a molecular weight of 219.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-propan-2-yl-1,2,4-triazinan-3-one is sourced from PubChem (CID 10513083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).