3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H21N5O — CID 133488187

IUPAC3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(CNc2ccc3nnc(C(C)(C)C)n3n2)c1
InChIInChI=1S/C17H21N5O/c1-17(2,3)16-20-19-15-9-8-14(21-22(15)16)18-11-12-6-5-7-13(10-12)23-4/h5-10H,11H2,1-4H3,(H,18,21)
InChIKeyAUEHOAGGJUEBHH-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.04
Rot. Bonds4

About 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133488187) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133488187
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOc1cccc(CNc2ccc3nnc(C(C)(C)C)n3n2)c1
InChIInChI=1S/C17H21N5O/c1-17(2,3)16-20-19-15-9-8-14(21-22(15)16)18-11-12-6-5-7-13(10-12)23-4/h5-10H,11H2,1-4H3,(H,18,21)
InChIKeyAUEHOAGGJUEBHH-UHFFFAOYSA-N
XLogP3.04
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275565
3-tert-butyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133490022
3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300733
3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489716
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 20957372
3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488234
6-chloro-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 63587268
N-[(3-methoxyphenyl)methyl]-2-phenyl-3-propoxyimidazo[1,2-b]pyridazin-6-amine
CID 10023180
N'-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 166237978
3-tert-butyl-N-(2-methyl-2-pyridin-3-ylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 136547851
3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488896

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133488187) is 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COc1cccc(CNc2ccc3nnc(C(C)(C)C)n3n2)c1.
What is the InChIKey of 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is AUEHOAGGJUEBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-17(2,3)16-20-19-15-9-8-14(21-22(15)16)18-11-12-6-5-7-13(10-12)23-4/h5-10H,11H2,1-4H3,(H,18,21).
What are the key properties of 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 311.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133488187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).