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

C16H17N3O2S — CID 864707

IUPACpropan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCc1cc2nnc(SCC(=O)OC(C)C)n2c2ccccc12
InChIInChI=1S/C16H17N3O2S/c1-10(2)21-15(20)9-22-16-18-17-14-8-11(3)12-6-4-5-7-13(12)19(14)16/h4-8,10H,9H2,1-3H3
InChIKeyCNAWXJJHGKZWGQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.23
Rot. Bonds4

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

propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (PubChem CID 864707) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
PubChem CID864707
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Namepropan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate
SMILESCc1cc2nnc(SCC(=O)OC(C)C)n2c2ccccc12
InChIInChI=1S/C16H17N3O2S/c1-10(2)21-15(20)9-22-16-18-17-14-8-11(3)12-6-4-5-7-13(12)19(14)16/h4-8,10H,9H2,1-3H3
InChIKeyCNAWXJJHGKZWGQ-UHFFFAOYSA-N
XLogP3.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate (CID 864707) is propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is Cc1cc2nnc(SCC(=O)OC(C)C)n2c2ccccc12.
What is the InChIKey of propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
The InChIKey is CNAWXJJHGKZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10(2)21-15(20)9-22-16-18-17-14-8-11(3)12-6-4-5-7-13(12)19(14)16/h4-8,10H,9H2,1-3H3.
What are the key properties of propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate?
propan-2-yl 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate has a molecular weight of 315.40 g/mol, XLogP of 3.23, 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-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetate is sourced from PubChem (CID 864707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).