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

C14H13N3O2S — CID 864706

IUPACmethyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C14H13N3O2S/c1-9-7-12-15-16-14(20-8-13(18)19-2)17(12)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3
InChIKeyUDCVVZCLMFCXRO-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.46
Rot. Bonds3

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

methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (PubChem CID 864706) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
PubChem CID864706
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Namemethyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2cc(C)c3ccccc3n12
InChIInChI=1S/C14H13N3O2S/c1-9-7-12-15-16-14(20-8-13(18)19-2)17(12)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3
InChIKeyUDCVVZCLMFCXRO-UHFFFAOYSA-N
XLogP2.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (CID 864706) is methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is COC(=O)CSc1nnc2cc(C)c3ccccc3n12.
What is the InChIKey of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The InChIKey is UDCVVZCLMFCXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-7-12-15-16-14(20-8-13(18)19-2)17(12)11-6-4-3-5-10(9)11/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
methyl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate has a molecular weight of 287.34 g/mol, XLogP of 2.46, 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]acetate is sourced from PubChem (CID 864706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).