1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione

C17H20N4O2 — CID 139316193

IUPAC1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCN(C)c1ccc([C@H]2C=CC=C[C@@H]2n2[nH]c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H20N4O2/c1-19(2)13-10-8-12(9-11-13)14-6-4-5-7-15(14)21-17(23)20(3)16(22)18-21/h4-11,14-15H,1-3H3,(H,18,22)/t14-,15+/m1/s1
InChIKeyYPVILHBHKKBPKD-CABCVRRESA-N
MW312.37 g/mol
LogP1.39
Rot. Bonds3

About 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione

1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (PubChem CID 139316193) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
PubChem CID139316193
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCN(C)c1ccc([C@H]2C=CC=C[C@@H]2n2[nH]c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H20N4O2/c1-19(2)13-10-8-12(9-11-13)14-6-4-5-7-15(14)21-17(23)20(3)16(22)18-21/h4-11,14-15H,1-3H3,(H,18,22)/t14-,15+/m1/s1
InChIKeyYPVILHBHKKBPKD-CABCVRRESA-N
XLogP1.39
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (CID 139316193) is 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is CN(C)c1ccc([C@H]2C=CC=C[C@@H]2n2[nH]c(=O)n(C)c2=O)cc1.
What is the InChIKey of 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is YPVILHBHKKBPKD-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N4O2/c1-19(2)13-10-8-12(9-11-13)14-6-4-5-7-15(14)21-17(23)20(3)16(22)18-21/h4-11,14-15H,1-3H3,(H,18,22)/t14-,15+/m1/s1.
What are the key properties of 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 312.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-6-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).