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

C18H23N5O2 — CID 71971832

IUPACN-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOCCCOc1cc(C)ccc1CNc1ccc2nnc(C)n2n1
InChIInChI=1S/C18H23N5O2/c1-13-5-6-15(16(11-13)25-10-4-9-24-3)12-19-17-7-8-18-21-20-14(2)23(18)22-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,22)
InChIKeyICYJLTJXVWOCKV-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.77
Rot. Bonds8

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

N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 71971832) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID71971832
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOCCCOc1cc(C)ccc1CNc1ccc2nnc(C)n2n1
InChIInChI=1S/C18H23N5O2/c1-13-5-6-15(16(11-13)25-10-4-9-24-3)12-19-17-7-8-18-21-20-14(2)23(18)22-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,22)
InChIKeyICYJLTJXVWOCKV-UHFFFAOYSA-N
XLogP2.77
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 71971832) is N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COCCCOc1cc(C)ccc1CNc1ccc2nnc(C)n2n1.
What is the InChIKey of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ICYJLTJXVWOCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-5-6-15(16(11-13)25-10-4-9-24-3)12-19-17-7-8-18-21-20-14(2)23(18)22-17/h5-8,11H,4,9-10,12H2,1-3H3,(H,19,22).
What are the key properties of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 341.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 71971832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).