(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one

C17H18N4OS — CID 42272540

IUPAC(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nnc2ccc3ccccc3n12)C(=O)N1CCCC1
InChIInChI=1S/C17H18N4OS/c1-12(16(22)20-10-4-5-11-20)23-17-19-18-15-9-8-13-6-2-3-7-14(13)21(15)17/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m0/s1
InChIKeyYHXKUYCNFUBWFE-LBPRGKRZSA-N
MW326.42 g/mol
LogP2.99
Rot. Bonds3

About (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one

(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one (PubChem CID 42272540) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one
PubChem CID42272540
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nnc2ccc3ccccc3n12)C(=O)N1CCCC1
InChIInChI=1S/C17H18N4OS/c1-12(16(22)20-10-4-5-11-20)23-17-19-18-15-9-8-13-6-2-3-7-14(13)21(15)17/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m0/s1
InChIKeyYHXKUYCNFUBWFE-LBPRGKRZSA-N
XLogP2.99
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303604
N-(3-hydroxyphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303602
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 46304060
4-(3-methylbutyl)-1-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7262869
4-(3-methylbutyl)-1-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713402
1-(azepan-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 18091319
N-(4-phenyl-1,3-thiazol-2-yl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303584
4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42982467
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 78669940
4-butyl-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685029
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one (CID 42272540) is (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one is C[C@H](Sc1nnc2ccc3ccccc3n12)C(=O)N1CCCC1.
What is the InChIKey of (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one?
The InChIKey is YHXKUYCNFUBWFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12(16(22)20-10-4-5-11-20)23-17-19-18-15-9-8-13-6-2-3-7-14(13)21(15)17/h2-3,6-9,12H,4-5,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one?
(2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one has a molecular weight of 326.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propan-1-one is sourced from PubChem (CID 42272540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).