N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H20N6O2S2 — CID 133489914

IUPACN-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESO=S(=O)(c1ccc(CNc2ccc3nnc(-c4ccsc4)n3n2)cc1)N1CCCC1
InChIInChI=1S/C20H20N6O2S2/c27-30(28,25-10-1-2-11-25)17-5-3-15(4-6-17)13-21-18-7-8-19-22-23-20(26(19)24-18)16-9-12-29-14-16/h3-9,12,14H,1-2,10-11,13H2,(H,21,24)
InChIKeyOQARAGKSTHXUOB-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.25
Rot. Bonds6

About N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489914) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489914
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC NameN-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESO=S(=O)(c1ccc(CNc2ccc3nnc(-c4ccsc4)n3n2)cc1)N1CCCC1
InChIInChI=1S/C20H20N6O2S2/c27-30(28,25-10-1-2-11-25)17-5-3-15(4-6-17)13-21-18-7-8-19-22-23-20(26(19)24-18)16-9-12-29-14-16/h3-9,12,14H,1-2,10-11,13H2,(H,21,24)
InChIKeyOQARAGKSTHXUOB-UHFFFAOYSA-N
XLogP3.25
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488143
N-(2-morpholin-4-ylpropyl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489519
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489216
N-pentan-3-yl-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488071
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489634
N-[(1-pyrrolidin-3-yltriazol-4-yl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 166248002
9-[[(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 133492065
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-amine
CID 108775026
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
5-tert-butyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133383263
N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489448
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489914) is N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is O=S(=O)(c1ccc(CNc2ccc3nnc(-c4ccsc4)n3n2)cc1)N1CCCC1.
What is the InChIKey of N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is OQARAGKSTHXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c27-30(28,25-10-1-2-11-25)17-5-3-15(4-6-17)13-21-18-7-8-19-22-23-20(26(19)24-18)16-9-12-29-14-16/h3-9,12,14H,1-2,10-11,13H2,(H,21,24).
What are the key properties of N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 440.55 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).