2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

C18H14BrFN4O2 — CID 16898190

IUPAC2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
SMILESO=c1c(=O)n2c(nn1Cc1ccc(Br)cc1)N(c1ccc(F)cc1)CC2
InChIInChI=1S/C18H14BrFN4O2/c19-13-3-1-12(2-4-13)11-24-17(26)16(25)23-10-9-22(18(23)21-24)15-7-5-14(20)6-8-15/h1-8H,9-11H2
InChIKeyNVSDMVBXZSWMBL-UHFFFAOYSA-N
MW417.24 g/mol
LogP2.51
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione (PubChem CID 16898190) has the molecular formula C18H14BrFN4O2 and a molecular weight of 417.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
PubChem CID16898190
Molecular FormulaC18H14BrFN4O2
Molecular Weight417.24 g/mol
Exact Mass416.03
IUPAC Name2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
SMILESO=c1c(=O)n2c(nn1Cc1ccc(Br)cc1)N(c1ccc(F)cc1)CC2
InChIInChI=1S/C18H14BrFN4O2/c19-13-3-1-12(2-4-13)11-24-17(26)16(25)23-10-9-22(18(23)21-24)15-7-5-14(20)6-8-15/h1-8H,9-11H2
InChIKeyNVSDMVBXZSWMBL-UHFFFAOYSA-N
XLogP2.51
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
The IUPAC name of 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione (CID 16898190) is 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione is O=c1c(=O)n2c(nn1Cc1ccc(Br)cc1)N(c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
The InChIKey is NVSDMVBXZSWMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O2/c19-13-3-1-12(2-4-13)11-24-17(26)16(25)23-10-9-22(18(23)21-24)15-7-5-14(20)6-8-15/h1-8H,9-11H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione has a molecular weight of 417.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-8-(4-fluorophenyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazine-3,4-dione is sourced from PubChem (CID 16898190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).