3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol

C18H16BrClN4O — CID 6405717

IUPAC3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN4O/c19-14-6-2-12(3-7-14)16-18(21-10-1-11-25)22-17(24-23-16)13-4-8-15(20)9-5-13/h2-9,25H,1,10-11H2,(H,21,22,24)
InChIKeyYAPHWQFSXRJHAD-UHFFFAOYSA-N
MW419.71 g/mol
LogP4.42
Rot. Bonds6

About 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol

3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol (PubChem CID 6405717) has the molecular formula C18H16BrClN4O and a molecular weight of 419.71 g/mol. Its IUPAC name is 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol
PubChem CID6405717
Molecular FormulaC18H16BrClN4O
Molecular Weight419.71 g/mol
Exact Mass418.02
IUPAC Name3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrClN4O/c19-14-6-2-12(3-7-14)16-18(21-10-1-11-25)22-17(24-23-16)13-4-8-15(20)9-5-13/h2-9,25H,1,10-11H2,(H,21,22,24)
InChIKeyYAPHWQFSXRJHAD-UHFFFAOYSA-N
XLogP4.42
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol with MolForge

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Related Compounds

6-(4-Bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-amine
CID 6402475
6-(4-Bromophenyl)-3-(4-chlorophenyl)-5-(4-thiomorpholinyl)-1,2,4-triazine
CID 6405730
3-{[3-(4-Chlorophenyl)-6-phenyl-1,2,4-triazin-5-yl]amino}propan-1-ol
CID 6409514
3-(4-Bromophenyl)-5-(3,5-dimethyl-1-piperazinyl)-6-phenyl-1,2,4-triazine
CID 6414449
3-{[3-(4-Bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino}-1-propanol
CID 15945668
N~1~-[6-(4-chlorophenyl)-3-phenyl-1,2,4-triazin-5-yl]-1,2-ethanediamine
CID 59268366
6-(4-Bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazine-5-carbonitrile
CID 163183615
N~1~-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]-1,2-ethanediamine
CID 56695089
N-(2-aminoethyl)-N-[3-(3-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]amine
CID 56693995
2-[(3,6-Diphenyl-1,2,4-triazin-5-yl)amino]ethanol
CID 6409502
2-[[6-(4-Chlorophenyl)-3-(2-fluorophenyl)-1,2,4-triazin-5-yl]-methylamino]ethanol
CID 6405116
2-{[6-(4-Chlorophenyl)-3-(4-fluorophenyl)-1,2,4-triazin-5-yl]amino}ethanol
CID 134091526

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol (CID 6405717) is 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol is OCCCNc1nc(-c2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
The InChIKey is YAPHWQFSXRJHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O/c19-14-6-2-12(3-7-14)16-18(21-10-1-11-25)22-17(24-23-16)13-4-8-15(20)9-5-13/h2-9,25H,1,10-11H2,(H,21,22,24).
What are the key properties of 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol has a molecular weight of 419.71 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol is sourced from PubChem (CID 6405717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).