2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C19H22N4OS — CID 46304060

IUPAC2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc2nnc(SC(C)C(=O)N3CCCC3)n2c2c(C)cccc12
InChIInChI=1S/C19H22N4OS/c1-12-7-6-8-15-13(2)11-16-20-21-19(23(16)17(12)15)25-14(3)18(24)22-9-4-5-10-22/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyKBOOOEOLQVSIEA-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.60
Rot. Bonds3

About 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 46304060) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID46304060
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc2nnc(SC(C)C(=O)N3CCCC3)n2c2c(C)cccc12
InChIInChI=1S/C19H22N4OS/c1-12-7-6-8-15-13(2)11-16-20-21-19(23(16)17(12)15)25-14(3)18(24)22-9-4-5-10-22/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyKBOOOEOLQVSIEA-UHFFFAOYSA-N
XLogP3.60
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 42270815
(2R)-1-morpholin-4-yl-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propan-1-one
CID 42272546
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 16876585
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 21000107
(2S)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7257184
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 40520652
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 46304077
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 16876564
(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one
CID 42272540
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 46304079
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51237121
(2S)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 40973836

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-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 46304060) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is Cc1cc2nnc(SC(C)C(=O)N3CCCC3)n2c2c(C)cccc12.
What is the InChIKey of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KBOOOEOLQVSIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-12-7-6-8-15-13(2)11-16-20-21-19(23(16)17(12)15)25-14(3)18(24)22-9-4-5-10-22/h6-8,11,14H,4-5,9-10H2,1-3H3.
What are the key properties of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 354.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 46304060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).