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

C15H14BrN3O2 — CID 139316505

IUPAC1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccc(Br)cc2)c1=O
InChIInChI=1S/C15H14BrN3O2/c1-18-14(20)17-19(15(18)21)13-5-3-2-4-12(13)10-6-8-11(16)9-7-10/h2-9,12-13H,1H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyWFOQHINANHGEGX-OLZOCXBDSA-N
MW348.20 g/mol
LogP2.09
Rot. Bonds2

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

1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (PubChem CID 139316505) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
PubChem CID139316505
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccc(Br)cc2)c1=O
InChIInChI=1S/C15H14BrN3O2/c1-18-14(20)17-19(15(18)21)13-5-3-2-4-12(13)10-6-8-11(16)9-7-10/h2-9,12-13H,1H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyWFOQHINANHGEGX-OLZOCXBDSA-N
XLogP2.09
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,6R)-6-(4-bromophenyl)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-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (CID 139316505) is 1-[(1S,6R)-6-(4-bromophenyl)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-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is Cn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccc(Br)cc2)c1=O.
What is the InChIKey of 1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is WFOQHINANHGEGX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-18-14(20)17-19(15(18)21)13-5-3-2-4-12(13)10-6-8-11(16)9-7-10/h2-9,12-13H,1H3,(H,17,20)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 348.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).