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

C20H23N7 — CID 133488896

IUPAC3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3ccccc3Cn3cccn3)nn12
InChIInChI=1S/C20H23N7/c1-20(2,3)19-24-23-18-10-9-17(25-27(18)19)21-13-15-7-4-5-8-16(15)14-26-12-6-11-22-26/h4-12H,13-14H2,1-3H3,(H,21,25)
InChIKeyJPTWVRLRILJGNF-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.28
Rot. Bonds5

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

3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133488896) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133488896
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC(C)(C)c1nnc2ccc(NCc3ccccc3Cn3cccn3)nn12
InChIInChI=1S/C20H23N7/c1-20(2,3)19-24-23-18-10-9-17(25-27(18)19)21-13-15-7-4-5-8-16(15)14-26-12-6-11-22-26/h4-12H,13-14H2,1-3H3,(H,21,25)
InChIKeyJPTWVRLRILJGNF-UHFFFAOYSA-N
XLogP3.28
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-tert-butyl-N-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488234
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504301
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 60504551
3-tert-butyl-N-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488187
3-tert-butyl-N-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 139008143
N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133287773
2,5-dimethyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70788936
5-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 72863266
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565
3-tert-butyl-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488471
2-methyl-N-[2-[2-(pyrazol-1-ylmethyl)phenyl]ethyl]propan-2-amine
CID 115464297
N'-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 166237978

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133488896) is 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC(C)(C)c1nnc2ccc(NCc3ccccc3Cn3cccn3)nn12.
What is the InChIKey of 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is JPTWVRLRILJGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7/c1-20(2,3)19-24-23-18-10-9-17(25-27(18)19)21-13-15-7-4-5-8-16(15)14-26-12-6-11-22-26/h4-12H,13-14H2,1-3H3,(H,21,25).
What are the key properties of 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 361.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133488896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).