methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate

C15H15N3O2S — CID 3168542

IUPACmethyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C15H15N3O2S/c1-9-8-13-16-17-15(21-10(2)14(19)20-3)18(13)12-7-5-4-6-11(9)12/h4-8,10H,1-3H3
InChIKeyMBZDRRCUUXZXKD-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.84
Rot. Bonds3

About methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate

methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate (PubChem CID 3168542) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
PubChem CID3168542
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C15H15N3O2S/c1-9-8-13-16-17-15(21-10(2)14(19)20-3)18(13)12-7-5-4-6-11(9)12/h4-8,10H,1-3H3
InChIKeyMBZDRRCUUXZXKD-UHFFFAOYSA-N
XLogP2.84
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 3659469
methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 42270815
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075
(2R)-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2613086
N-(4-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4205219
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 46303826
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 40579205
1-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 18091330
N-(5-chloro-2-pyridinyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4793199
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46303811
methyl 2-[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46303972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate (CID 3168542) is methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nnc2cc(C)c3ccccc3n12.
What is the InChIKey of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
The InChIKey is MBZDRRCUUXZXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-9-8-13-16-17-15(21-10(2)14(19)20-3)18(13)12-7-5-4-6-11(9)12/h4-8,10H,1-3H3.
What are the key properties of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate has a molecular weight of 301.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate is sourced from PubChem (CID 3168542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).