6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

C19H17N7O2S — CID 133488193

IUPAC6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc4nnc(-c5ccsc5)n4n3)CC2)cc1
InChIInChI=1S/C19H17N7O2S/c27-26(28)16-3-1-15(2-4-16)23-8-10-24(11-9-23)18-6-5-17-20-21-19(25(17)22-18)14-7-12-29-13-14/h1-7,12-13H,8-11H2
InChIKeyCKPBEMXAKRUXNX-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.09
Rot. Bonds4

About 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133488193) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133488193
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc4nnc(-c5ccsc5)n4n3)CC2)cc1
InChIInChI=1S/C19H17N7O2S/c27-26(28)16-3-1-15(2-4-16)23-8-10-24(11-9-23)18-6-5-17-20-21-19(25(17)22-18)14-7-12-29-13-14/h1-7,12-13H,8-11H2
InChIKeyCKPBEMXAKRUXNX-UHFFFAOYSA-N
XLogP3.09
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-2-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
CID 133493317
2-(4-chlorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 138008223
N-benzyl-2-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 133489045
2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 154753103
6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133491986
6-[3-(oxolan-3-yl)piperidin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 166223076
1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
CID 133454249
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
6-(4-nitronaphthalen-1-yl)oxy-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133493391
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9088254
3-(2-fluorophenyl)-6-[4-(2-nitrophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60579337

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 133488193) is 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is O=[N+]([O-])c1ccc(N2CCN(c3ccc4nnc(-c5ccsc5)n4n3)CC2)cc1.
What is the InChIKey of 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CKPBEMXAKRUXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S/c27-26(28)16-3-1-15(2-4-16)23-8-10-24(11-9-23)18-6-5-17-20-21-19(25(17)22-18)14-7-12-29-13-14/h1-7,12-13H,8-11H2.
What are the key properties of 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 407.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-nitrophenyl)piperazin-1-yl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133488193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).