3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one

C12H10BrN7O2 — CID 51130952

IUPAC3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESNc1nc(N)nc(Cn2c(-c3cccc(Br)c3)noc2=O)n1
InChIInChI=1S/C12H10BrN7O2/c13-7-3-1-2-6(4-7)9-19-22-12(21)20(9)5-8-16-10(14)18-11(15)17-8/h1-4H,5H2,(H4,14,15,16,17,18)
InChIKeyNKKOUXSFZSHPQB-UHFFFAOYSA-N
MW364.16 g/mol
LogP0.66
Rot. Bonds3

About 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one

3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one (PubChem CID 51130952) has the molecular formula C12H10BrN7O2 and a molecular weight of 364.16 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one
PubChem CID51130952
Molecular FormulaC12H10BrN7O2
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Name3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one
SMILESNc1nc(N)nc(Cn2c(-c3cccc(Br)c3)noc2=O)n1
InChIInChI=1S/C12H10BrN7O2/c13-7-3-1-2-6(4-7)9-19-22-12(21)20(9)5-8-16-10(14)18-11(15)17-8/h1-4H,5H2,(H4,14,15,16,17,18)
InChIKeyNKKOUXSFZSHPQB-UHFFFAOYSA-N
XLogP0.66
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one (CID 51130952) is 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one is Nc1nc(N)nc(Cn2c(-c3cccc(Br)c3)noc2=O)n1.
What is the InChIKey of 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one?
The InChIKey is NKKOUXSFZSHPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN7O2/c13-7-3-1-2-6(4-7)9-19-22-12(21)20(9)5-8-16-10(14)18-11(15)17-8/h1-4H,5H2,(H4,14,15,16,17,18).
What are the key properties of 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one?
3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one has a molecular weight of 364.16 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 51130952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).