6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C24H33F3N8O3S — CID 46892046

IUPAC6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)N1CCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C24H33F3N8O3S/c1-39(36,37)34-16-10-31(11-17-34)9-2-18-38-20-5-3-19(4-6-20)32-12-14-33(15-13-32)22-8-7-21-28-29-23(24(25,26)27)35(21)30-22/h3-6H,2,7-18H2,1H3
InChIKeyZQMCAZAZXDYFDC-UHFFFAOYSA-N
MW570.64 g/mol
LogP1.57
Rot. Bonds7

About 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46892046) has the molecular formula C24H33F3N8O3S and a molecular weight of 570.64 g/mol. Its IUPAC name is 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID46892046
Molecular FormulaC24H33F3N8O3S
Molecular Weight570.64 g/mol
Exact Mass570.23
IUPAC Name6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCS(=O)(=O)N1CCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C24H33F3N8O3S/c1-39(36,37)34-16-10-31(11-17-34)9-2-18-38-20-5-3-19(4-6-20)32-12-14-33(15-13-32)22-8-7-21-28-29-23(24(25,26)27)35(21)30-22/h3-6H,2,7-18H2,1H3
InChIKeyZQMCAZAZXDYFDC-UHFFFAOYSA-N
XLogP1.57
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 46892046) is 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CS(=O)(=O)N1CCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.
What is the InChIKey of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZQMCAZAZXDYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N8O3S/c1-39(36,37)34-16-10-31(11-17-34)9-2-18-38-20-5-3-19(4-6-20)32-12-14-33(15-13-32)22-8-7-21-28-29-23(24(25,26)27)35(21)30-22/h3-6H,2,7-18H2,1H3.
What are the key properties of 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 570.64 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46892046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).