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

C16H11BrFN3O3 — CID 90036500

IUPAC6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(Oc3ccccc3F)cc2)nc1Br
InChIInChI=1S/C16H11BrFN3O3/c17-14-15(22)19-16(23)21(20-14)9-10-5-7-11(8-6-10)24-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,22,23)
InChIKeyCFGCQEIDQWZARM-UHFFFAOYSA-N
MW392.18 g/mol
LogP2.67
Rot. Bonds4

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

6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 90036500) has the molecular formula C16H11BrFN3O3 and a molecular weight of 392.18 g/mol. Its IUPAC name is 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID90036500
Molecular FormulaC16H11BrFN3O3
Molecular Weight392.18 g/mol
Exact Mass391.00
IUPAC Name6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(Oc3ccccc3F)cc2)nc1Br
InChIInChI=1S/C16H11BrFN3O3/c17-14-15(22)19-16(23)21(20-14)9-10-5-7-11(8-6-10)24-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,22,23)
InChIKeyCFGCQEIDQWZARM-UHFFFAOYSA-N
XLogP2.67
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 90036500) is 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(Cc2ccc(Oc3ccccc3F)cc2)nc1Br.
What is the InChIKey of 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is CFGCQEIDQWZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O3/c17-14-15(22)19-16(23)21(20-14)9-10-5-7-11(8-6-10)24-13-4-2-1-3-12(13)18/h1-8H,9H2,(H,19,22,23).
What are the key properties of 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione?
6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 392.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[4-(2-fluorophenoxy)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90036500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).