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

C18H13ClN6O2 — CID 59339250

IUPACN-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1ccc(Cc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C18H13ClN6O2/c19-13-2-1-3-14(11-13)20-16-8-9-17-21-22-18(24(17)23-16)10-12-4-6-15(7-5-12)25(26)27/h1-9,11H,10H2,(H,20,23)
InChIKeyQZJIGNPBTDEEKU-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.02
Rot. Bonds5

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

N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 59339250) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID59339250
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC NameN-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1ccc(Cc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1
InChIInChI=1S/C18H13ClN6O2/c19-13-2-1-3-14(11-13)20-16-8-9-17-21-22-18(24(17)23-16)10-12-4-6-15(7-5-12)25(26)27/h1-9,11H,10H2,(H,20,23)
InChIKeyQZJIGNPBTDEEKU-UHFFFAOYSA-N
XLogP4.02
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-[(4-prop-2-enylphenoxy)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 143479660
N-(3-chlorophenyl)-3-(pyridin-2-yloxymethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339046
2-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]benzamide
CID 59339177
3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-N-methylbenzamide
CID 59339287
N-(3-ethylphenyl)-3-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339213
4-[[6-(3-methoxyanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339225
N-(3-chlorophenyl)-3-(indol-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339296
N-(3-chlorophenyl)-3-[(6-methyl-3-pyridinyl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339297
N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339061
3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16736085
4-[[6-(5-chloro-2-methylanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339030
N-(3-chlorophenyl)-3-(pyrrolo[2,3-b]pyridin-1-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59338915

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 59339250) is N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is O=[N+]([O-])c1ccc(Cc2nnc3ccc(Nc4cccc(Cl)c4)nn23)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is QZJIGNPBTDEEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c19-13-2-1-3-14(11-13)20-16-8-9-17-21-22-18(24(17)23-16)10-12-4-6-15(7-5-12)25(26)27/h1-9,11H,10H2,(H,20,23).
What are the key properties of N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 380.80 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(4-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 59339250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).