2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine

C27H24ClN5O — CID 89479589

IUPAC2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine
SMILESCC(N)(CCc1ccccc1)c1ccc(-c2ccccc2)c(Oc2ccc3nnc(Cl)n3n2)c1
InChIInChI=1S/C27H24ClN5O/c1-27(29,17-16-19-8-4-2-5-9-19)21-12-13-22(20-10-6-3-7-11-20)23(18-21)34-25-15-14-24-30-31-26(28)33(24)32-25/h2-15,18H,16-17,29H2,1H3
InChIKeyIDOLVYWBROCAAY-UHFFFAOYSA-N
MW469.98 g/mol
LogP6.04
Rot. Bonds7

About 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine

2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine (PubChem CID 89479589) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine
PubChem CID89479589
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine
SMILESCC(N)(CCc1ccccc1)c1ccc(-c2ccccc2)c(Oc2ccc3nnc(Cl)n3n2)c1
InChIInChI=1S/C27H24ClN5O/c1-27(29,17-16-19-8-4-2-5-9-19)21-12-13-22(20-10-6-3-7-11-20)23(18-21)34-25-15-14-24-30-31-26(28)33(24)32-25/h2-15,18H,16-17,29H2,1H3
InChIKeyIDOLVYWBROCAAY-UHFFFAOYSA-N
XLogP6.04
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine?
The IUPAC name of 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine (CID 89479589) is 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine.
What is the SMILES notation for 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine?
The canonical SMILES for 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine is CC(N)(CCc1ccccc1)c1ccc(-c2ccccc2)c(Oc2ccc3nnc(Cl)n3n2)c1.
What is the InChIKey of 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine?
The InChIKey is IDOLVYWBROCAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-27(29,17-16-19-8-4-2-5-9-19)21-12-13-22(20-10-6-3-7-11-20)23(18-21)34-25-15-14-24-30-31-26(28)33(24)32-25/h2-15,18H,16-17,29H2,1H3.
What are the key properties of 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine?
2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine has a molecular weight of 469.98 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]-4-phenylphenyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 89479589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).