N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H22N6O2S — CID 166296830

IUPACN-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCS(=O)(=O)N1CCCC1CNc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C18H22N6O2S/c1-2-27(25,26)23-12-6-9-15(23)13-19-16-10-11-17-20-21-18(24(17)22-16)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H,19,22)
InChIKeyCAFJLWALRLJNMN-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.02
Rot. Bonds6

About N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 166296830) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID166296830
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCCS(=O)(=O)N1CCCC1CNc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C18H22N6O2S/c1-2-27(25,26)23-12-6-9-15(23)13-19-16-10-11-17-20-21-18(24(17)22-16)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H,19,22)
InChIKeyCAFJLWALRLJNMN-UHFFFAOYSA-N
XLogP2.02
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133399621
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95160952
N-[[(2R)-4-methylmorpholin-2-yl]methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95160951
3-phenyl-N-[(2-phenyloxan-3-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 47983521
N-(3-methylsulfanylpropyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133304991
1-[[2-[[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326416
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 95243924
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-phenylpyrimidin-4-amine
CID 143955101
4-[3-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330686
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133330151
tert-butyl N-[(E)-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]but-2-enyl]carbamate
CID 86815345
1-(1-benzylsulfonylpyrrolidin-2-yl)-N-methylmethanamine;hydrochloride
CID 119991099

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 166296830) is N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CCS(=O)(=O)N1CCCC1CNc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is CAFJLWALRLJNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-2-27(25,26)23-12-6-9-15(23)13-19-16-10-11-17-20-21-18(24(17)22-16)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3,(H,19,22).
What are the key properties of N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 386.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylsulfonylpyrrolidin-2-yl)methyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 166296830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).