N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C21H18ClN5O — CID 143479660

IUPACN-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESC=CCc1ccc(OCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C21H18ClN5O/c1-2-4-15-7-9-18(10-8-15)28-14-21-25-24-20-12-11-19(26-27(20)21)23-17-6-3-5-16(22)13-17/h2-3,5-13H,1,4,14H2,(H,23,26)
InChIKeyOCKLGFUADBHIGS-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.83
Rot. Bonds7

About N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 143479660) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID143479660
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESC=CCc1ccc(OCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C21H18ClN5O/c1-2-4-15-7-9-18(10-8-15)28-14-21-25-24-20-12-11-19(26-27(20)21)23-17-6-3-5-16(22)13-17/h2-3,5-13H,1,4,14H2,(H,23,26)
InChIKeyOCKLGFUADBHIGS-UHFFFAOYSA-N
XLogP4.83
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 143479660) is N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is C=CCc1ccc(OCc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OCKLGFUADBHIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-2-4-15-7-9-18(10-8-15)28-14-21-25-24-20-12-11-19(26-27(20)21)23-17-6-3-5-16(22)13-17/h2-3,5-13H,1,4,14H2,(H,23,26).
What are the key properties of N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 391.86 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 143479660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).