(5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione

C14H17N3O2 — CID 122366064

IUPAC(5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
SMILESC=CCN1NC(=O)[C@H](C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H17N3O2/c1-3-9-17-14(19)16(11(2)13(18)15-17)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,18)/t11-/m0/s1
InChIKeyHHWGCTZAHBOPDX-NSHDSACASA-N
MW259.31 g/mol
LogP1.53
Rot. Bonds4

About (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione

(5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione (PubChem CID 122366064) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione.

Molecular Properties

Compound Name(5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
PubChem CID122366064
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
SMILESC=CCN1NC(=O)[C@H](C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H17N3O2/c1-3-9-17-14(19)16(11(2)13(18)15-17)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,18)/t11-/m0/s1
InChIKeyHHWGCTZAHBOPDX-NSHDSACASA-N
XLogP1.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione with MolForge

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Related Compounds

(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
CID 122366067
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
(6R)-7-benzyl-6-methyl-4,7-diazaspiro[2.5]octane-5,8-dione
CID 58542438
1-benzyl-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 64879640
1-benzyl-5-prop-2-enylimidazolidin-2-one
CID 13351723
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225
(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899
(5S)-1-benzyl-5-phenylimidazolidine-2,4-dione
CID 28819549
(4S)-1-benzyl-3-ethenyl-4-phenylazetidin-2-one
CID 11265521
(3R,4S,5R)-1-benzyl-5-ethenyl-3,4-dihydroxypyrrolidin-2-one
CID 10036959

Frequently Asked Questions

What is the IUPAC name of (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
The IUPAC name of (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione (CID 122366064) is (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione.
What is the SMILES notation for (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
The canonical SMILES for (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione is C=CCN1NC(=O)[C@H](C)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
The InChIKey is HHWGCTZAHBOPDX-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-9-17-14(19)16(11(2)13(18)15-17)10-12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
(5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione has a molecular weight of 259.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-benzyl-5-methyl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione is sourced from PubChem (CID 122366064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).