2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol

C14H22N6O — CID 154757747

IUPAC2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol
SMILESCc1nc2ccc(N3CCCN(C(C)CO)CC3)nn2n1
InChIInChI=1S/C14H22N6O/c1-11(10-21)18-6-3-7-19(9-8-18)14-5-4-13-15-12(2)16-20(13)17-14/h4-5,11,21H,3,6-10H2,1-2H3
InChIKeyLTSYJSCLJNBWPA-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.33
Rot. Bonds3

About 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol

2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol (PubChem CID 154757747) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol
PubChem CID154757747
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol
SMILESCc1nc2ccc(N3CCCN(C(C)CO)CC3)nn2n1
InChIInChI=1S/C14H22N6O/c1-11(10-21)18-6-3-7-19(9-8-18)14-5-4-13-15-12(2)16-20(13)17-14/h4-5,11,21H,3,6-10H2,1-2H3
InChIKeyLTSYJSCLJNBWPA-UHFFFAOYSA-N
XLogP0.33
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol?
The IUPAC name of 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol (CID 154757747) is 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol is Cc1nc2ccc(N3CCCN(C(C)CO)CC3)nn2n1.
What is the InChIKey of 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol?
The InChIKey is LTSYJSCLJNBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-11(10-21)18-6-3-7-19(9-8-18)14-5-4-13-15-12(2)16-20(13)17-14/h4-5,11,21H,3,6-10H2,1-2H3.
What are the key properties of 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol?
2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol has a molecular weight of 290.37 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)-1,4-diazepan-1-yl]propan-1-ol is sourced from PubChem (CID 154757747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).