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

C9H11N3O2 — CID 163304611

IUPAC1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@@H]2C=CC=CC2)c1=O
InChIInChI=1S/C9H11N3O2/c1-11-8(13)10-12(9(11)14)7-5-3-2-4-6-7/h2-5,7H,6H2,1H3,(H,10,13)/t7-/m1/s1
InChIKeyOJZXINDJXUSENG-SSDOTTSWSA-N
MW193.21 g/mol
LogP-0.07
Rot. Bonds1

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

1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (PubChem CID 163304611) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
PubChem CID163304611
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@@H]2C=CC=CC2)c1=O
InChIInChI=1S/C9H11N3O2/c1-11-8(13)10-12(9(11)14)7-5-3-2-4-6-7/h2-5,7H,6H2,1H3,(H,10,13)/t7-/m1/s1
InChIKeyOJZXINDJXUSENG-SSDOTTSWSA-N
XLogP-0.07
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-methyl-1-[(1S,6R)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316500
5-Ethyl-2-methyl-5,8-dihydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
CID 597152
1-((1S,6S)-cyclohexa-2,4-dien-1-yl-1,2,3,4,5,6-d6)-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304613
(S)-1-(cyclohexa-2,4-dien-1-yl)-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 163304623
4-Methyl-1-[4-(2-methylprop-1-enyl)cyclohexa-2,5-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 177854136
4-Methyl-1-(4-prop-1-en-2-ylcyclohexa-2,5-dien-1-yl)-1,2,4-triazolidine-3,5-dione
CID 177854137
4-Methyl-1-(4-prop-2-enylcyclohexa-2,5-dien-1-yl)-1,2,4-triazolidine-3,5-dione
CID 177854138
4-Methyl-1-(4-methylcyclohexa-2,5-dien-1-yl)-1,2,4-triazolidine-3,5-dione
CID 177854139
4-Methyl-1-[4-(propylamino)cyclohexa-2,5-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 177854152
1-[(1R)-cyclohexa-2,4-dien-1-yl]-2,4-dimethyl-1,2,4-triazolidine-3,5-dione
CID 177854195
1-[(4E,7Z)-4,8-dimethyldeca-4,7-dien-3-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
CID 60077247
4-Cyclohexa-2,4-dien-1-yl-1,2,4-triazolidine-3,5-dione
CID 70630980

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (CID 163304611) is 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is Cn1c(=O)[nH]n([C@@H]2C=CC=CC2)c1=O.
What is the InChIKey of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is OJZXINDJXUSENG-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-11-8(13)10-12(9(11)14)7-5-3-2-4-6-7/h2-5,7H,6H2,1H3,(H,10,13)/t7-/m1/s1.
What are the key properties of 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 193.21 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 163304611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).