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

C17H12F3N3O3 — CID 167252407

IUPAC2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c(=O)[nH]1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-7-14(8-4-12)26-13-5-1-11(2-6-13)10-23-16(25)22-15(24)9-21-23/h1-9H,10H2,(H,22,24,25)
InChIKeyDNVQVWREHPQQAJ-UHFFFAOYSA-N
MW363.30 g/mol
LogP2.79
Rot. Bonds4

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

2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 167252407) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID167252407
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c(=O)[nH]1
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-7-14(8-4-12)26-13-5-1-11(2-6-13)10-23-16(25)22-15(24)9-21-23/h1-9H,10H2,(H,22,24,25)
InChIKeyDNVQVWREHPQQAJ-UHFFFAOYSA-N
XLogP2.79
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 114553349
2-[[2,6-dichloro-4-(3,4,5-trifluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252420
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
2-[[3,5-dichloro-4-(2-chlorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252419
5-(methylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 103218535
3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one
CID 137092242
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 3809622
4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxylic acid
CID 117232726
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849
2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 115068627
4-[4-(trifluoromethyl)phenoxy]-1H-pyrazole
CID 117233520
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 23353620

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 167252407) is 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione is O=c1cnn(Cc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is DNVQVWREHPQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)12-3-7-14(8-4-12)26-13-5-1-11(2-6-13)10-23-16(25)22-15(24)9-21-23/h1-9H,10H2,(H,22,24,25).
What are the key properties of 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione?
2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 363.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 167252407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).