methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate

C15H14ClN3O2S — CID 3659469

IUPACmethyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2cc(C)c3cc(Cl)ccc3n12
InChIInChI=1S/C15H14ClN3O2S/c1-8-6-13-17-18-15(22-9(2)14(20)21-3)19(13)12-5-4-10(16)7-11(8)12/h4-7,9H,1-3H3
InChIKeyJNDVQBYDSNFMTN-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.50
Rot. Bonds3

About methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate

methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate (PubChem CID 3659469) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
PubChem CID3659469
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Namemethyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc2cc(C)c3cc(Cl)ccc3n12
InChIInChI=1S/C15H14ClN3O2S/c1-8-6-13-17-18-15(22-9(2)14(20)21-3)19(13)12-5-4-10(16)7-11(8)12/h4-7,9H,1-3H3
InChIKeyJNDVQBYDSNFMTN-UHFFFAOYSA-N
XLogP3.50
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate with MolForge

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Related Compounds

methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 3168542
2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 4195445
2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4195449
2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
CID 4195448
methyl (2S)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate
CID 42270815
N-(5-chloro-2-pyridinyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4793199
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2390189
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
methyl 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 24712205
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303864
N-(4-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4205219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate (CID 3659469) is methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nnc2cc(C)c3cc(Cl)ccc3n12.
What is the InChIKey of methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
The InChIKey is JNDVQBYDSNFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-8-6-13-17-18-15(22-9(2)14(20)21-3)19(13)12-5-4-10(16)7-11(8)12/h4-7,9H,1-3H3.
What are the key properties of methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate?
methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate has a molecular weight of 335.82 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanoate is sourced from PubChem (CID 3659469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).