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

C19H16F3N3O3 — CID 90036217

IUPAC6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(C(F)(F)F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C19H16F3N3O3/c20-19(21,22)15-8-6-13(7-9-15)10-11-25-18(27)23-16(26)17(24-25)28-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,26,27)
InChIKeyUCDJQWRJWLNAGY-UHFFFAOYSA-N
MW391.35 g/mol
LogP2.77
Rot. Bonds6

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

6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione (PubChem CID 90036217) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione
PubChem CID90036217
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(C(F)(F)F)cc2)nc1OCc1ccccc1
InChIInChI=1S/C19H16F3N3O3/c20-19(21,22)15-8-6-13(7-9-15)10-11-25-18(27)23-16(26)17(24-25)28-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,26,27)
InChIKeyUCDJQWRJWLNAGY-UHFFFAOYSA-N
XLogP2.77
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione (CID 90036217) is 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(CCc2ccc(C(F)(F)F)cc2)nc1OCc1ccccc1.
What is the InChIKey of 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione?
The InChIKey is UCDJQWRJWLNAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c20-19(21,22)15-8-6-13(7-9-15)10-11-25-18(27)23-16(26)17(24-25)28-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,23,26,27).
What are the key properties of 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione?
6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione has a molecular weight of 391.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90036217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).