propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate

C18H21N3O2S — CID 859529

IUPACpropan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)OC(C)C)n12
InChIInChI=1S/C18H21N3O2S/c1-10(2)23-15(22)9-24-18-20-19-17-13(5)8-14-11(3)6-7-12(4)16(14)21(17)18/h6-8,10H,9H2,1-5H3
InChIKeyGOECKWHRXVKKIS-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.85
Rot. Bonds4

About propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate

propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (PubChem CID 859529) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
PubChem CID859529
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Namepropan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)OC(C)C)n12
InChIInChI=1S/C18H21N3O2S/c1-10(2)23-15(22)9-24-18-20-19-17-13(5)8-14-11(3)6-7-12(4)16(14)21(17)18/h6-8,10H,9H2,1-5H3
InChIKeyGOECKWHRXVKKIS-UHFFFAOYSA-N
XLogP3.85
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 859846
1-(2,5-dimethoxyphenyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1173164
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1173180
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
propan-2-yl 2-[[4-(2,4-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetate
CID 18288123
propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63315786
propan-2-yl 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetate
CID 62408199
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
N-(2-methylphenyl)-2-[(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153473
ethyl 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
CID 1135739
propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42985714
propan-2-yl 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23913696

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (CID 859529) is propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)OC(C)C)n12.
What is the InChIKey of propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The InChIKey is GOECKWHRXVKKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-10(2)23-15(22)9-24-18-20-19-17-13(5)8-14-11(3)6-7-12(4)16(14)21(17)18/h6-8,10H,9H2,1-5H3.
What are the key properties of propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate has a molecular weight of 343.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is sourced from PubChem (CID 859529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).