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

C15H14FN3O2 — CID 139316191

IUPAC1-[(1S,6R)-6-(4-fluorophenyl)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(F)cc2)c1=O
InChIInChI=1S/C15H14FN3O2/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
InChIKeyRGSIQZKKCVHEMF-OLZOCXBDSA-N
MW287.29 g/mol
LogP1.47
Rot. Bonds2

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

1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (PubChem CID 139316191) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
PubChem CID139316191
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name1-[(1S,6R)-6-(4-fluorophenyl)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(F)cc2)c1=O
InChIInChI=1S/C15H14FN3O2/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
InChIKeyRGSIQZKKCVHEMF-OLZOCXBDSA-N
XLogP1.47
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bicarbamimide, 2-(diphenylmethyl)-
CID 215080
4-methyl-1-[(1R,2R)-2-phenyl-8-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316510
4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316560
4-methyl-1-[(1R,6R)-6-phenyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 145752191
4-methyl-1-[(1S,6R)-6-phenyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 177854191
4-methyl-1-[(1R,2R)-2-phenyl-5-(trifluoromethyl)-1,2-dihydronaphthalen-1-yl]-1,2,4-triazolidine-3,5-dione
CID 177854260
4-methyl-1-[(1R,2R)-2-phenyl-1,2-dihydronaphthalen-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316211
1-[(1S,6R)-6-(4-bromophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione
CID 139316505
4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316506
4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 139316553
4-methyl-1-[(1R,6R)-6-phenyl-2-trimethylsilylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
CID 145752193
1-Cyclopropyl-7-(3-fluoro-2-methylphenyl)-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 141295847

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione (CID 139316191) is 1-[(1S,6R)-6-(4-fluorophenyl)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-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(1S,6R)-6-(4-fluorophenyl)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(F)cc2)c1=O.
What is the InChIKey of 1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is RGSIQZKKCVHEMF-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H14FN3O2/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-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione?
1-[(1S,6R)-6-(4-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 287.29 g/mol, XLogP of 1.47, 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-fluorophenyl)cyclohexa-2,4-dien-1-yl]-4-methyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).