(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol

C11H17N5OS — CID 124729995

IUPAC(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol
SMILESCS[C@H](CO)[C@@H](C)Nc1ccc2nc(C)nn2n1
InChIInChI=1S/C11H17N5OS/c1-7(9(6-17)18-3)12-10-4-5-11-13-8(2)14-16(11)15-10/h4-5,7,9,17H,6H2,1-3H3,(H,12,15)/t7-,9-/m1/s1
InChIKeyGVKWJMRAZXTSSG-VXNVDRBHSA-N
MW267.36 g/mol
LogP0.96
Rot. Bonds5

About (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol

(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol (PubChem CID 124729995) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol
PubChem CID124729995
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol
SMILESCS[C@H](CO)[C@@H](C)Nc1ccc2nc(C)nn2n1
InChIInChI=1S/C11H17N5OS/c1-7(9(6-17)18-3)12-10-4-5-11-13-8(2)14-16(11)15-10/h4-5,7,9,17H,6H2,1-3H3,(H,12,15)/t7-,9-/m1/s1
InChIKeyGVKWJMRAZXTSSG-VXNVDRBHSA-N
XLogP0.96
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol?
The IUPAC name of (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol (CID 124729995) is (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol.
What is the SMILES notation for (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol?
The canonical SMILES for (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol is CS[C@H](CO)[C@@H](C)Nc1ccc2nc(C)nn2n1.
What is the InChIKey of (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol?
The InChIKey is GVKWJMRAZXTSSG-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(9(6-17)18-3)12-10-4-5-11-13-8(2)14-16(11)15-10/h4-5,7,9,17H,6H2,1-3H3,(H,12,15)/t7-,9-/m1/s1.
What are the key properties of (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol?
(2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol has a molecular weight of 267.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methylsulfanyl-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]butan-1-ol is sourced from PubChem (CID 124729995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).