[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C18H19F3N6OS — CID 133368064

IUPAC[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1c(N2CCCN(C(=O)c3ccsc3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C18H19F3N6OS/c1-11-12(2)15(24-27-14(11)22-23-17(27)18(19,20)21)25-5-3-6-26(8-7-25)16(28)13-4-9-29-10-13/h4,9-10H,3,5-8H2,1-2H3
InChIKeyADTOMVZYIAKPFB-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.17
Rot. Bonds2

About [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 133368064) has the molecular formula C18H19F3N6OS and a molecular weight of 424.45 g/mol. Its IUPAC name is [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID133368064
Molecular FormulaC18H19F3N6OS
Molecular Weight424.45 g/mol
Exact Mass424.13
IUPAC Name[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1c(N2CCCN(C(=O)c3ccsc3)CC2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C18H19F3N6OS/c1-11-12(2)15(24-27-14(11)22-23-17(27)18(19,20)21)25-5-3-6-26(8-7-25)16(28)13-4-9-29-10-13/h4,9-10H,3,5-8H2,1-2H3
InChIKeyADTOMVZYIAKPFB-UHFFFAOYSA-N
XLogP3.17
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 133368064) is [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is Cc1c(N2CCCN(C(=O)c3ccsc3)CC2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is ADTOMVZYIAKPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6OS/c1-11-12(2)15(24-27-14(11)22-23-17(27)18(19,20)21)25-5-3-6-26(8-7-25)16(28)13-4-9-29-10-13/h4,9-10H,3,5-8H2,1-2H3.
What are the key properties of [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 424.45 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 133368064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).