3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one

C17H22N4O2 — CID 135561216

IUPAC3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(N3CCOCC3)[nH]c2=O)cc1
InChIInChI=1S/C17H22N4O2/c1-12(2)14-5-3-13(4-6-14)11-15-16(22)18-17(20-19-15)21-7-9-23-10-8-21/h3-6,12H,7-11H2,1-2H3,(H,18,20,22)
InChIKeyAARWHMPQDTYHGA-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.72
Rot. Bonds4

About 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one

3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561216) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561216
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(N3CCOCC3)[nH]c2=O)cc1
InChIInChI=1S/C17H22N4O2/c1-12(2)14-5-3-13(4-6-14)11-15-16(22)18-17(20-19-15)21-7-9-23-10-8-21/h3-6,12H,7-11H2,1-2H3,(H,18,20,22)
InChIKeyAARWHMPQDTYHGA-UHFFFAOYSA-N
XLogP1.72
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561216) is 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is CC(C)c1ccc(Cc2nnc(N3CCOCC3)[nH]c2=O)cc1.
What is the InChIKey of 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is AARWHMPQDTYHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)14-5-3-13(4-6-14)11-15-16(22)18-17(20-19-15)21-7-9-23-10-8-21/h3-6,12H,7-11H2,1-2H3,(H,18,20,22).
What are the key properties of 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 314.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).