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

C16H14F3N3O2 — CID 139316560

IUPAC4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C16H14F3N3O2/c1-21-14(23)20-22(15(21)24)13-9-5-3-7-11(13)10-6-2-4-8-12(10)16(17,18)19/h2-9,11,13H,1H3,(H,20,23)/t11-,13+/m1/s1
InChIKeyNFNAZRIWDKIXNP-YPMHNXCESA-N
MW337.30 g/mol
LogP2.34
Rot. Bonds2

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

4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (PubChem CID 139316560) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
PubChem CID139316560
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C16H14F3N3O2/c1-21-14(23)20-22(15(21)24)13-9-5-3-7-11(13)10-6-2-4-8-12(10)16(17,18)19/h2-9,11,13H,1H3,(H,20,23)/t11-,13+/m1/s1
InChIKeyNFNAZRIWDKIXNP-YPMHNXCESA-N
XLogP2.34
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.34
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-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione (CID 139316560) is 4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is Cn1c(=O)[nH]n([C@H]2C=CC=C[C@@H]2c2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is NFNAZRIWDKIXNP-YPMHNXCESA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-21-14(23)20-22(15(21)24)13-9-5-3-7-11(13)10-6-2-4-8-12(10)16(17,18)19/h2-9,11,13H,1H3,(H,20,23)/t11-,13+/m1/s1.
What are the key properties of 4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione?
4-methyl-1-[(1S,6R)-6-[2-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 337.30 g/mol, XLogP of 2.34, 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-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 139316560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).