6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one

C18H18N4O — CID 135651883

IUPAC6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one
SMILESCC(Nc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C18H18N4O/c1-13(15-10-6-3-7-11-15)19-18-20-17(23)16(21-22-18)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H2,19,20,22,23)
InChIKeyNTIKLOYBUNUWPK-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.93
Rot. Bonds5

About 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one

6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135651883) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one
PubChem CID135651883
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one
SMILESCC(Nc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C18H18N4O/c1-13(15-10-6-3-7-11-15)19-18-20-17(23)16(21-22-18)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H2,19,20,22,23)
InChIKeyNTIKLOYBUNUWPK-UHFFFAOYSA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one (CID 135651883) is 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one is CC(Nc1nnc(Cc2ccccc2)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is NTIKLOYBUNUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-13(15-10-6-3-7-11-15)19-18-20-17(23)16(21-22-18)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H2,19,20,22,23).
What are the key properties of 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one?
6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 306.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(1-phenylethylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135651883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).