propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C15H16N4O2S — CID 3173710

IUPACpropan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C15H16N4O2S/c1-9(2)21-12(20)8-22-15-16-14-13(17-18-15)10-6-4-5-7-11(10)19(14)3/h4-7,9H,8H2,1-3H3
InChIKeyVZUFQZURSBZLIM-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.56
Rot. Bonds4

About propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 3173710) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID3173710
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Namepropan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C15H16N4O2S/c1-9(2)21-12(20)8-22-15-16-14-13(17-18-15)10-6-4-5-7-11(10)19(14)3/h4-7,9H,8H2,1-3H3
InChIKeyVZUFQZURSBZLIM-UHFFFAOYSA-N
XLogP2.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 3173710) is propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is VZUFQZURSBZLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9(2)21-12(20)8-22-15-16-14-13(17-18-15)10-6-4-5-7-11(10)19(14)3/h4-7,9H,8H2,1-3H3.
What are the key properties of propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 316.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3173710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).