1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone

C13H15F3N6O — CID 56810646

IUPAC1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H15F3N6O/c1-9(23)20-5-2-6-21(8-7-20)11-4-3-10-17-18-12(13(14,15)16)22(10)19-11/h3-4H,2,5-8H2,1H3
InChIKeyFVRRQSYGVAKNFY-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.20
Rot. Bonds1

About 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 56810646) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID56810646
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C13H15F3N6O/c1-9(23)20-5-2-6-21(8-7-20)11-4-3-10-17-18-12(13(14,15)16)22(10)19-11/h3-4H,2,5-8H2,1H3
InChIKeyFVRRQSYGVAKNFY-UHFFFAOYSA-N
XLogP1.20
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone (CID 56810646) is 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FVRRQSYGVAKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c1-9(23)20-5-2-6-21(8-7-20)11-4-3-10-17-18-12(13(14,15)16)22(10)19-11/h3-4H,2,5-8H2,1H3.
What are the key properties of 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 328.30 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56810646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).