6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

C22H24N6S — CID 133491986

IUPAC6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CCN1Cc1ccccc1
InChIInChI=1S/C22H24N6S/c1-17-9-11-26(12-13-27(17)15-18-5-3-2-4-6-18)21-8-7-20-23-24-22(28(20)25-21)19-10-14-29-16-19/h2-8,10,14,16-17H,9,11-13,15H2,1H3
InChIKeyRAYZXWPOAUHECH-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.95
Rot. Bonds4

About 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine

6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133491986) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133491986
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CCN1Cc1ccccc1
InChIInChI=1S/C22H24N6S/c1-17-9-11-26(12-13-27(17)15-18-5-3-2-4-6-18)21-8-7-20-23-24-22(28(20)25-21)19-10-14-29-16-19/h2-8,10,14,16-17H,9,11-13,15H2,1H3
InChIKeyRAYZXWPOAUHECH-UHFFFAOYSA-N
XLogP3.95
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 133491986) is 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is CC1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CCN1Cc1ccccc1.
What is the InChIKey of 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RAYZXWPOAUHECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-17-9-11-26(12-13-27(17)15-18-5-3-2-4-6-18)21-8-7-20-23-24-22(28(20)25-21)19-10-14-29-16-19/h2-8,10,14,16-17H,9,11-13,15H2,1H3.
What are the key properties of 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 404.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133491986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).