5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol

C17H21N5O2 — CID 143479754

IUPAC5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol
SMILESCOCC(C)Nc1ccc2nnc(CC3=CCC=C(O)C=C3)n2n1
InChIInChI=1S/C17H21N5O2/c1-12(11-24-2)18-15-8-9-16-19-20-17(22(16)21-15)10-13-4-3-5-14(23)7-6-13/h4-9,12,23H,3,10-11H2,1-2H3,(H,18,21)
InChIKeyZYFGNVTYJKJXCF-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.44
Rot. Bonds6

About 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol

5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol (PubChem CID 143479754) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol.

Molecular Properties

Compound Name5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol
PubChem CID143479754
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol
SMILESCOCC(C)Nc1ccc2nnc(CC3=CCC=C(O)C=C3)n2n1
InChIInChI=1S/C17H21N5O2/c1-12(11-24-2)18-15-8-9-16-19-20-17(22(16)21-15)10-13-4-3-5-14(23)7-6-13/h4-9,12,23H,3,10-11H2,1-2H3,(H,18,21)
InChIKeyZYFGNVTYJKJXCF-UHFFFAOYSA-N
XLogP2.44
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol?
The IUPAC name of 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol (CID 143479754) is 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol.
What is the SMILES notation for 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol?
The canonical SMILES for 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol is COCC(C)Nc1ccc2nnc(CC3=CCC=C(O)C=C3)n2n1.
What is the InChIKey of 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol?
The InChIKey is ZYFGNVTYJKJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12(11-24-2)18-15-8-9-16-19-20-17(22(16)21-15)10-13-4-3-5-14(23)7-6-13/h4-9,12,23H,3,10-11H2,1-2H3,(H,18,21).
What are the key properties of 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol?
5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol has a molecular weight of 327.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1-methoxypropan-2-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]cyclohepta-1,4,6-trien-1-ol is sourced from PubChem (CID 143479754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).