but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one

C16H21N3O — CID 162031267

IUPACbut-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one
SMILESCC.CC#CC.Cc1nc(-c2ccccc2)nc(=O)[nH]1
InChIInChI=1S/C10H9N3O.C4H6.C2H6/c1-7-11-9(13-10(14)12-7)8-5-3-2-4-6-8;1-3-4-2;1-2/h2-6H,1H3,(H,11,12,13,14);1-2H3;1-2H3
InChIKeyYWAYWZGIIXFBBC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.20
Rot. Bonds1

About but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one

but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one (PubChem CID 162031267) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Namebut-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one
PubChem CID162031267
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Namebut-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one
SMILESCC.CC#CC.Cc1nc(-c2ccccc2)nc(=O)[nH]1
InChIInChI=1S/C10H9N3O.C4H6.C2H6/c1-7-11-9(13-10(14)12-7)8-5-3-2-4-6-8;1-3-4-2;1-2/h2-6H,1H3,(H,11,12,13,14);1-2H3;1-2H3
InChIKeyYWAYWZGIIXFBBC-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-diphenyl-1H-1,3,5-triazin-2-one
CID 135427225
6-(4-hydroxyphenyl)-4-phenyl-1H-1,3,5-triazin-2-one
CID 156780127
6-ethyl-4-phenyl-1H-1,3,5-triazin-2-one
CID 135552035
4-phenyl-6-propyl-1H-1,3,5-triazin-2-one
CID 156780121
6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
CID 23514227
8-methyl-2,6-diphenyl-7H-purine
CID 11254681
4-methyl-2-[6-oxo-4-[4-(2-phenylethynyl)phenyl]-1H-1,3,5-triazin-2-yl]benzonitrile
CID 136964705
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
ethane;4-phenyl-1H-quinazolin-2-one
CID 159100188
4,6-dimethyl-2-phenylpyrimidine;methane
CID 159318650
2-nitro-4,6-diphenyl-1,3,5-triazine
CID 582148

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one?
The IUPAC name of but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one (CID 162031267) is but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one.
What is the SMILES notation for but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one?
The canonical SMILES for but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one is CC.CC#CC.Cc1nc(-c2ccccc2)nc(=O)[nH]1.
What is the InChIKey of but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one?
The InChIKey is YWAYWZGIIXFBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O.C4H6.C2H6/c1-7-11-9(13-10(14)12-7)8-5-3-2-4-6-8;1-3-4-2;1-2/h2-6H,1H3,(H,11,12,13,14);1-2H3;1-2H3.
What are the key properties of but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one?
but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethane;6-methyl-4-phenyl-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 162031267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).