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

C17H23N3O2 — CID 122366067

IUPAC(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
SMILESC=CCN1NC(=O)[C@H](C(C)CC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H23N3O2/c1-4-11-20-17(22)19(12-14-9-7-6-8-10-14)15(13(3)5-2)16(21)18-20/h4,6-10,13,15H,1,5,11-12H2,2-3H3,(H,18,21)/t13?,15-/m0/s1
InChIKeyQNRGFUYVVSSUOR-WUJWULDRSA-N
MW301.39 g/mol
LogP2.56
Rot. Bonds6

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

(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione (PubChem CID 122366067) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione.

Molecular Properties

Compound Name(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
PubChem CID122366067
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione
SMILESC=CCN1NC(=O)[C@H](C(C)CC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H23N3O2/c1-4-11-20-17(22)19(12-14-9-7-6-8-10-14)15(13(3)5-2)16(21)18-20/h4,6-10,13,15H,1,5,11-12H2,2-3H3,(H,18,21)/t13?,15-/m0/s1
InChIKeyQNRGFUYVVSSUOR-WUJWULDRSA-N
XLogP2.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
The IUPAC name of (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione (CID 122366067) is (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione.
What is the SMILES notation for (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
The canonical SMILES for (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione is C=CCN1NC(=O)[C@H](C(C)CC)N(Cc2ccccc2)C1=O.
What is the InChIKey of (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
The InChIKey is QNRGFUYVVSSUOR-WUJWULDRSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-11-20-17(22)19(12-14-9-7-6-8-10-14)15(13(3)5-2)16(21)18-20/h4,6-10,13,15H,1,5,11-12H2,2-3H3,(H,18,21)/t13?,15-/m0/s1.
What are the key properties of (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione?
(5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione has a molecular weight of 301.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-benzyl-5-butan-2-yl-2-prop-2-enyl-1,2,4-triazinane-3,6-dione is sourced from PubChem (CID 122366067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).