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

C17H15N5OS — CID 133489448

IUPACN-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOCc1cccc(Nc2ccc3nnc(-c4ccsc4)n3n2)c1
InChIInChI=1S/C17H15N5OS/c1-23-10-12-3-2-4-14(9-12)18-15-5-6-16-19-20-17(22(16)21-15)13-7-8-24-11-13/h2-9,11H,10H2,1H3,(H,18,21)
InChIKeyJSIIVRXHRDZWEK-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.74
Rot. Bonds5

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

N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489448) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489448
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC NameN-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCOCc1cccc(Nc2ccc3nnc(-c4ccsc4)n3n2)c1
InChIInChI=1S/C17H15N5OS/c1-23-10-12-3-2-4-14(9-12)18-15-5-6-16-19-20-17(22(16)21-15)13-7-8-24-11-13/h2-9,11H,10H2,1H3,(H,18,21)
InChIKeyJSIIVRXHRDZWEK-UHFFFAOYSA-N
XLogP3.74
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(methoxymethyl)phenyl]methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489560
N-pentan-3-yl-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488071
N-[2-(4-fluorophenyl)ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488143
3-thiophen-3-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488409
N-(3-ethylphenyl)-3-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339213
N-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 167878418
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489914
N-(2-morpholin-4-ylpropyl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489519
N-(1-morpholin-4-ylpropan-2-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489798
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488984
N-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133493180
4-[[6-(3-methoxyanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339225

Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489448) is N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is COCc1cccc(Nc2ccc3nnc(-c4ccsc4)n3n2)c1.
What is the InChIKey of N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is JSIIVRXHRDZWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-23-10-12-3-2-4-14(9-12)18-15-5-6-16-19-20-17(22(16)21-15)13-7-8-24-11-13/h2-9,11H,10H2,1H3,(H,18,21).
What are the key properties of N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 337.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)phenyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).