1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione

C16H21N3O2 — CID 10613286

IUPAC1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESC=C(C)[C@@H]([C@H](C)CC)n1[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H21N3O2/c1-5-12(4)14(11(2)3)19-16(21)18(15(20)17-19)13-9-7-6-8-10-13/h6-10,12,14H,2,5H2,1,3-4H3,(H,17,20)/t12-,14+/m1/s1
InChIKeyFVBAGHJOCBNNSN-OCCSQVGLSA-N
MW287.36 g/mol
LogP2.49
Rot. Bonds5

About 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione

1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 10613286) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID10613286
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESC=C(C)[C@@H]([C@H](C)CC)n1[nH]c(=O)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H21N3O2/c1-5-12(4)14(11(2)3)19-16(21)18(15(20)17-19)13-9-7-6-8-10-13/h6-10,12,14H,2,5H2,1,3-4H3,(H,17,20)/t12-,14+/m1/s1
InChIKeyFVBAGHJOCBNNSN-OCCSQVGLSA-N
XLogP2.49
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione (CID 10613286) is 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione is C=C(C)[C@@H]([C@H](C)CC)n1[nH]c(=O)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is FVBAGHJOCBNNSN-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-12(4)14(11(2)3)19-16(21)18(15(20)17-19)13-9-7-6-8-10-13/h6-10,12,14H,2,5H2,1,3-4H3,(H,17,20)/t12-,14+/m1/s1.
What are the key properties of 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 287.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-2,4-dimethylhex-1-en-3-yl]-4-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 10613286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).