methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate

C18H21N5O2 — CID 133493565

IUPACmethyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ccc3nnc(C(C)(C)C)n3n2)c1
InChIInChI=1S/C18H21N5O2/c1-18(2,3)17-21-20-15-9-8-14(22-23(15)17)19-11-12-6-5-7-13(10-12)16(24)25-4/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyGHMBLXDMXOFICR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.82
Rot. Bonds4

About methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate

methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate (PubChem CID 133493565) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
PubChem CID133493565
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Namemethyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ccc3nnc(C(C)(C)C)n3n2)c1
InChIInChI=1S/C18H21N5O2/c1-18(2,3)17-21-20-15-9-8-14(22-23(15)17)19-11-12-6-5-7-13(10-12)16(24)25-4/h5-10H,11H2,1-4H3,(H,19,22)
InChIKeyGHMBLXDMXOFICR-UHFFFAOYSA-N
XLogP2.82
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate with MolForge

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Related Compounds

3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
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
tert-butyl 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]benzoate
CID 133326477
3-tert-butyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489716
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133275565
N-[3-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 47982105
N-[2-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957668
N-[(4-fluoro-3-methylphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 24587903
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate (CID 133493565) is methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate is COC(=O)c1cccc(CNc2ccc3nnc(C(C)(C)C)n3n2)c1.
What is the InChIKey of methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate?
The InChIKey is GHMBLXDMXOFICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2,3)17-21-20-15-9-8-14(22-23(15)17)19-11-12-6-5-7-13(10-12)16(24)25-4/h5-10H,11H2,1-4H3,(H,19,22).
What are the key properties of methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate?
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate has a molecular weight of 339.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 133493565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).