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

C15H17N5OS2 — CID 133492366

IUPACN-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(c1ccc2nnc(-c3ccsc3)n2n1)C1CCS(=O)CC1
InChIInChI=1S/C15H17N5OS2/c1-19(12-5-8-23(21)9-6-12)14-3-2-13-16-17-15(20(13)18-14)11-4-7-22-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3
InChIKeyZKQQMIATJFVWSV-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.20
Rot. Bonds3

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

N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133492366) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133492366
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC NameN-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCN(c1ccc2nnc(-c3ccsc3)n2n1)C1CCS(=O)CC1
InChIInChI=1S/C15H17N5OS2/c1-19(12-5-8-23(21)9-6-12)14-3-2-13-16-17-15(20(13)18-14)11-4-7-22-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3
InChIKeyZKQQMIATJFVWSV-UHFFFAOYSA-N
XLogP2.20
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133492366) is N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CN(c1ccc2nnc(-c3ccsc3)n2n1)C1CCS(=O)CC1.
What is the InChIKey of N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ZKQQMIATJFVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-19(12-5-8-23(21)9-6-12)14-3-2-13-16-17-15(20(13)18-14)11-4-7-22-10-11/h2-4,7,10,12H,5-6,8-9H2,1H3.
What are the key properties of N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 347.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-oxothian-4-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133492366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).