N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline

C25H28ClN5O — CID 89479806

IUPACN,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline
SMILESCCCCN(CCCC)c1ccc(Oc2ccc3nnc(Cl)n3n2)c(-c2ccccc2)c1
InChIInChI=1S/C25H28ClN5O/c1-3-5-16-30(17-6-4-2)20-12-13-22(21(18-20)19-10-8-7-9-11-19)32-24-15-14-23-27-28-25(26)31(23)29-24/h7-15,18H,3-6,16-17H2,1-2H3
InChIKeyLNSZKYYNMUUKPF-UHFFFAOYSA-N
MW449.99 g/mol
LogP6.64
Rot. Bonds10

About N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline

N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline (PubChem CID 89479806) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline
PubChem CID89479806
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC NameN,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline
SMILESCCCCN(CCCC)c1ccc(Oc2ccc3nnc(Cl)n3n2)c(-c2ccccc2)c1
InChIInChI=1S/C25H28ClN5O/c1-3-5-16-30(17-6-4-2)20-12-13-22(21(18-20)19-10-8-7-9-11-19)32-24-15-14-23-27-28-25(26)31(23)29-24/h7-15,18H,3-6,16-17H2,1-2H3
InChIKeyLNSZKYYNMUUKPF-UHFFFAOYSA-N
XLogP6.64
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline 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 N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline?
The IUPAC name of N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline (CID 89479806) is N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline.
What is the SMILES notation for N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline?
The canonical SMILES for N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline is CCCCN(CCCC)c1ccc(Oc2ccc3nnc(Cl)n3n2)c(-c2ccccc2)c1.
What is the InChIKey of N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline?
The InChIKey is LNSZKYYNMUUKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-3-5-16-30(17-6-4-2)20-12-13-22(21(18-20)19-10-8-7-9-11-19)32-24-15-14-23-27-28-25(26)31(23)29-24/h7-15,18H,3-6,16-17H2,1-2H3.
What are the key properties of N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline?
N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline has a molecular weight of 449.99 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-3-phenylaniline is sourced from PubChem (CID 89479806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).