1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

C13H19N5OS — CID 71977966

IUPAC1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1ccc2nnc(C3CC3)n2n1
InChIInChI=1S/C13H19N5OS/c1-13(19,8-20-2)7-14-10-5-6-11-15-16-12(9-3-4-9)18(11)17-10/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeyIUKMYXMMQJIURS-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.53
Rot. Bonds6

About 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 71977966) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID71977966
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNc1ccc2nnc(C3CC3)n2n1
InChIInChI=1S/C13H19N5OS/c1-13(19,8-20-2)7-14-10-5-6-11-15-16-12(9-3-4-9)18(11)17-10/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeyIUKMYXMMQJIURS-UHFFFAOYSA-N
XLogP1.53
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 71977966) is 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNc1ccc2nnc(C3CC3)n2n1.
What is the InChIKey of 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is IUKMYXMMQJIURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-13(19,8-20-2)7-14-10-5-6-11-15-16-12(9-3-4-9)18(11)17-10/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,14,17).
What are the key properties of 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 293.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 71977966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).