7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline

C18H14N6O2S — CID 133493317

IUPAC7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccc3nnc(-c4ccsc4)n3n1)CC2
InChIInChI=1S/C18H14N6O2S/c25-24(26)15-2-1-12-5-7-22(10-14(12)9-15)17-4-3-16-19-20-18(23(16)21-17)13-6-8-27-11-13/h1-4,6,8-9,11H,5,7,10H2
InChIKeyJDUBBUCNATVNFN-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.32
Rot. Bonds3

About 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline

7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133493317) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID133493317
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccc3nnc(-c4ccsc4)n3n1)CC2
InChIInChI=1S/C18H14N6O2S/c25-24(26)15-2-1-12-5-7-22(10-14(12)9-15)17-4-3-16-19-20-18(23(16)21-17)13-6-8-27-11-13/h1-4,6,8-9,11H,5,7,10H2
InChIKeyJDUBBUCNATVNFN-UHFFFAOYSA-N
XLogP3.32
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline (CID 133493317) is 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc2c(c1)CN(c1ccc3nnc(-c4ccsc4)n3n1)CC2.
What is the InChIKey of 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JDUBBUCNATVNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2S/c25-24(26)15-2-1-12-5-7-22(10-14(12)9-15)17-4-3-16-19-20-18(23(16)21-17)13-6-8-27-11-13/h1-4,6,8-9,11H,5,7,10H2.
What are the key properties of 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 378.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133493317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).