2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone

C18H20N4O2S — CID 16876564

IUPAC2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1cc2nnc(SCC(=O)N3CCOCC3)n2c2c(C)cccc12
InChIInChI=1S/C18H20N4O2S/c1-12-4-3-5-14-13(2)10-15-19-20-18(22(15)17(12)14)25-11-16(23)21-6-8-24-9-7-21/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWUUPHGQZQXWNIV-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.45
Rot. Bonds3

About 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 16876564) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
PubChem CID16876564
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1cc2nnc(SCC(=O)N3CCOCC3)n2c2c(C)cccc12
InChIInChI=1S/C18H20N4O2S/c1-12-4-3-5-14-13(2)10-15-19-20-18(22(15)17(12)14)25-11-16(23)21-6-8-24-9-7-21/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWUUPHGQZQXWNIV-UHFFFAOYSA-N
XLogP2.45
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 16876564) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone is Cc1cc2nnc(SCC(=O)N3CCOCC3)n2c2c(C)cccc12.
What is the InChIKey of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is WUUPHGQZQXWNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12-4-3-5-14-13(2)10-15-19-20-18(22(15)17(12)14)25-11-16(23)21-6-8-24-9-7-21/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 356.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 16876564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).