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

C16H17N3O2 — CID 139316506

IUPAC4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCc1ccccc1[C@H]1C=CC=C[C@@H]1n1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O2/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)19-16(21)18(2)15(20)17-19/h3-10,13-14H,1-2H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyNOMSLBFPKBWNAW-KGLIPLIRSA-N
MW283.33 g/mol
LogP1.63
Rot. Bonds2

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

4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (PubChem CID 139316506) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
PubChem CID139316506
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCc1ccccc1[C@H]1C=CC=C[C@@H]1n1[nH]c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O2/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)19-16(21)18(2)15(20)17-19/h3-10,13-14H,1-2H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyNOMSLBFPKBWNAW-KGLIPLIRSA-N
XLogP1.63
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (CID 139316506) is 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is Cc1ccccc1[C@H]1C=CC=C[C@@H]1n1[nH]c(=O)n(C)c1=O.
What is the InChIKey of 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is NOMSLBFPKBWNAW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)19-16(21)18(2)15(20)17-19/h3-10,13-14H,1-2H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 283.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1S,6R)-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).