N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

C17H18N6O2S — CID 5310564

IUPACN-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCC1CCCO1
InChIInChI=1S/C17H18N6O2S/c24-15(19-10-12-4-3-9-25-12)11-26-16-7-6-14-20-21-17(23(14)22-16)13-5-1-2-8-18-13/h1-2,5-8,12H,3-4,9-11H2,(H,19,24)
InChIKeyMKKNPQXMDSJVJN-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.57
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 5310564) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID5310564
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC NameN-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCC1CCCO1
InChIInChI=1S/C17H18N6O2S/c24-15(19-10-12-4-3-9-25-12)11-26-16-7-6-14-20-21-17(23(14)22-16)13-5-1-2-8-18-13/h1-2,5-8,12H,3-4,9-11H2,(H,19,24)
InChIKeyMKKNPQXMDSJVJN-UHFFFAOYSA-N
XLogP1.57
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 5310564) is N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCC1CCCO1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is MKKNPQXMDSJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c24-15(19-10-12-4-3-9-25-12)11-26-16-7-6-14-20-21-17(23(14)22-16)13-5-1-2-8-18-13/h1-2,5-8,12H,3-4,9-11H2,(H,19,24).
What are the key properties of N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 370.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 5310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).