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

C18H16BrClN4O — CID 15945668

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

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

3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol (PubChem CID 15945668) has the molecular formula C18H16BrClN4O and a molecular weight of 419.71 g/mol. Its IUPAC name is 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol
PubChem CID15945668
Molecular FormulaC18H16BrClN4O
Molecular Weight419.71 g/mol
Exact Mass418.02
IUPAC Name3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol
SMILESOCCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16BrClN4O/c19-14-6-2-13(3-7-14)17-22-18(21-10-1-11-25)16(23-24-17)12-4-8-15(20)9-5-12/h2-9,25H,1,10-11H2,(H,21,22,24)
InChIKeyDPOZLZXSEFHNDP-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-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol (CID 15945668) is 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol is OCCCNc1nc(-c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
The InChIKey is DPOZLZXSEFHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O/c19-14-6-2-13(3-7-14)17-22-18(21-10-1-11-25)16(23-24-17)12-4-8-15(20)9-5-12/h2-9,25H,1,10-11H2,(H,21,22,24).
What are the key properties of 3-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol?
3-[[3-(4-bromophenyl)-6-(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-[[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]amino]propan-1-ol is sourced from PubChem (CID 15945668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).