4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine

C18H15BrN8O — CID 166379824

IUPAC4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(NCc2nc(-c3cccc(Br)c3)no2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H15BrN8O/c19-12-6-4-5-11(9-12)15-23-14(28-27-15)10-21-17-24-16(20)25-18(26-17)22-13-7-2-1-3-8-13/h1-9H,10H2,(H4,20,21,22,24,25,26)
InChIKeyPPLBODMBQMPZHG-UHFFFAOYSA-N
MW439.28 g/mol
LogP3.62
Rot. Bonds6

About 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine

4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 166379824) has the molecular formula C18H15BrN8O and a molecular weight of 439.28 g/mol. Its IUPAC name is 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID166379824
Molecular FormulaC18H15BrN8O
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC Name4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(NCc2nc(-c3cccc(Br)c3)no2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H15BrN8O/c19-12-6-4-5-11(9-12)15-23-14(28-27-15)10-21-17-24-16(20)25-18(26-17)22-13-7-2-1-3-8-13/h1-9H,10H2,(H4,20,21,22,24,25,26)
InChIKeyPPLBODMBQMPZHG-UHFFFAOYSA-N
XLogP3.62
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
2-anilino-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 155968191
3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 99630840
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1276590
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-phenylbenzamide
CID 27876772
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 166379824) is 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine is Nc1nc(NCc2nc(-c3cccc(Br)c3)no2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PPLBODMBQMPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN8O/c19-12-6-4-5-11(9-12)15-23-14(28-27-15)10-21-17-24-16(20)25-18(26-17)22-13-7-2-1-3-8-13/h1-9H,10H2,(H4,20,21,22,24,25,26).
What are the key properties of 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine?
4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 439.28 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 166379824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).