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

C15H15N3O2 — CID 139316553

IUPAC4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccccc2)c1=O
InChIInChI=1S/C15H15N3O2/c1-17-14(19)16-18(15(17)20)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10,12-13H,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyWVHSJPLIEFKNLI-OLZOCXBDSA-N
MW269.30 g/mol
LogP1.33
Rot. Bonds2

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

4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (PubChem CID 139316553) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
PubChem CID139316553
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccccc2)c1=O
InChIInChI=1S/C15H15N3O2/c1-17-14(19)16-18(15(17)20)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10,12-13H,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyWVHSJPLIEFKNLI-OLZOCXBDSA-N
XLogP1.33
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.33
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-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (CID 139316553) is 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is Cn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccccc2)c1=O.
What is the InChIKey of 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is WVHSJPLIEFKNLI-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-17-14(19)16-18(15(17)20)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10,12-13H,1H3,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of 4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
4-methyl-1-[(1S,6R)-6-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 269.30 g/mol, XLogP of 1.33, 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-phenylcyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).