3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one

C15H23N3OS — CID 73263515

IUPAC3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one
SMILESCCCCCCSC1NNC(c2ccccc2)C(=O)N1
InChIInChI=1S/C15H23N3OS/c1-2-3-4-8-11-20-15-16-14(19)13(17-18-15)12-9-6-5-7-10-12/h5-7,9-10,13,15,17-18H,2-4,8,11H2,1H3,(H,16,19)
InChIKeyVHVGQFODKAAFDN-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.55
Rot. Bonds7

About 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one

3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one (PubChem CID 73263515) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one
PubChem CID73263515
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one
SMILESCCCCCCSC1NNC(c2ccccc2)C(=O)N1
InChIInChI=1S/C15H23N3OS/c1-2-3-4-8-11-20-15-16-14(19)13(17-18-15)12-9-6-5-7-10-12/h5-7,9-10,13,15,17-18H,2-4,8,11H2,1H3,(H,16,19)
InChIKeyVHVGQFODKAAFDN-UHFFFAOYSA-N
XLogP2.55
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
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nickel;octylsulfanylbenzene
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6-decyl-1-hydroxy-3-phenylpiperidin-2-one
CID 56985984
3-(3,4-dimethylanilino)-6-phenyl-1,2,4-triazinan-5-one
CID 78458052
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551
1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64883359
6,6-dimethyl-1-pentyl-3-phenylpiperazine-2,5-dione
CID 64887461
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
CID 45050202
CID 45050202
(3S,6S)-3-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
CID 131938649

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one?
The IUPAC name of 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one (CID 73263515) is 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one.
What is the SMILES notation for 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one?
The canonical SMILES for 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one is CCCCCCSC1NNC(c2ccccc2)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one?
The InChIKey is VHVGQFODKAAFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-2-3-4-8-11-20-15-16-14(19)13(17-18-15)12-9-6-5-7-10-12/h5-7,9-10,13,15,17-18H,2-4,8,11H2,1H3,(H,16,19).
What are the key properties of 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one?
3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one has a molecular weight of 293.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-phenyl-1,2,4-triazinan-5-one is sourced from PubChem (CID 73263515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).