6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

C20H15F6N3O2 — CID 176893923

IUPAC6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C20H15F6N3O2/c1-12-17(30)28(10-13-2-6-15(7-3-13)19(21,22)23)18(31)29(27-12)11-14-4-8-16(9-5-14)20(24,25)26/h2-9H,10-11H2,1H3
InChIKeyLNKMMFNSUYEYDC-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.85
Rot. Bonds4

About 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 176893923) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID176893923
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCc1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C20H15F6N3O2/c1-12-17(30)28(10-13-2-6-15(7-3-13)19(21,22)23)18(31)29(27-12)11-14-4-8-16(9-5-14)20(24,25)26/h2-9H,10-11H2,1H3
InChIKeyLNKMMFNSUYEYDC-UHFFFAOYSA-N
XLogP3.85
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 176893923) is 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is Cc1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is LNKMMFNSUYEYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c1-12-17(30)28(10-13-2-6-15(7-3-13)19(21,22)23)18(31)29(27-12)11-14-4-8-16(9-5-14)20(24,25)26/h2-9H,10-11H2,1H3.
What are the key properties of 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 443.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4-bis[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 176893923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).