N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H20N8O2 — CID 21455982

IUPACN-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC1CCC(Nc2ccc3nnc(-c4ncc([N+](=O)[O-])n4C)n3n2)CC1
InChIInChI=1S/C16H20N8O2/c1-10-3-5-11(6-4-10)18-12-7-8-13-19-20-16(23(13)21-12)15-17-9-14(22(15)2)24(25)26/h7-11H,3-6H2,1-2H3,(H,18,21)
InChIKeyHYZIVSMSYHIRGH-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.42
Rot. Bonds4

About N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 21455982) has the molecular formula C16H20N8O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID21455982
Molecular FormulaC16H20N8O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC NameN-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC1CCC(Nc2ccc3nnc(-c4ncc([N+](=O)[O-])n4C)n3n2)CC1
InChIInChI=1S/C16H20N8O2/c1-10-3-5-11(6-4-10)18-12-7-8-13-19-20-16(23(13)21-12)15-17-9-14(22(15)2)24(25)26/h7-11H,3-6H2,1-2H3,(H,18,21)
InChIKeyHYZIVSMSYHIRGH-UHFFFAOYSA-N
XLogP2.42
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 21455982) is N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC1CCC(Nc2ccc3nnc(-c4ncc([N+](=O)[O-])n4C)n3n2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is HYZIVSMSYHIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O2/c1-10-3-5-11(6-4-10)18-12-7-8-13-19-20-16(23(13)21-12)15-17-9-14(22(15)2)24(25)26/h7-11H,3-6H2,1-2H3,(H,18,21).
What are the key properties of N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 356.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 21455982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).