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6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H17F3N8O2S — CID 138988530

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cn1
InChIInChI=1S/C15H17F3N8O2S/c1-23-10-11(9-19-23)29(27,28)25-6-2-5-24(7-8-25)13-4-3-12-20-21-14(15(16,17)18)26(12)22-13/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBMPUDUFLIYSJLV-UHFFFAOYSA-N
MW430.42 g/mol
LogP0.78
Rot. Bonds3

About 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 138988530) has the molecular formula C15H17F3N8O2S and a molecular weight of 430.42 g/mol. Its IUPAC name is 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID138988530
Molecular FormulaC15H17F3N8O2S
Molecular Weight430.42 g/mol
Exact Mass430.11
IUPAC Name6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cn1
InChIInChI=1S/C15H17F3N8O2S/c1-23-10-11(9-19-23)29(27,28)25-6-2-5-24(7-8-25)13-4-3-12-20-21-14(15(16,17)18)26(12)22-13/h3-4,9-10H,2,5-8H2,1H3
InChIKeyBMPUDUFLIYSJLV-UHFFFAOYSA-N
XLogP0.78
TPSA101.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 138988530) is 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cc(S(=O)(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cn1.
What is the InChIKey of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BMPUDUFLIYSJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N8O2S/c1-23-10-11(9-19-23)29(27,28)25-6-2-5-24(7-8-25)13-4-3-12-20-21-14(15(16,17)18)26(12)22-13/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 430.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 138988530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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