ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate

C17H20N4O2S — CID 3216472

IUPACethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1
InChIInChI=1S/C17H20N4O2S/c1-5-13(16(22)23-6-2)24-17-18-15-14(19-20-17)11-9-10(3)7-8-12(11)21(15)4/h7-9,13H,5-6H2,1-4H3
InChIKeyMOSLYWPZBKDZKW-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate

ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate (PubChem CID 3216472) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate
PubChem CID3216472
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1
InChIInChI=1S/C17H20N4O2S/c1-5-13(16(22)23-6-2)24-17-18-15-14(19-20-17)11-9-10(3)7-8-12(11)21(15)4/h7-9,13H,5-6H2,1-4H3
InChIKeyMOSLYWPZBKDZKW-UHFFFAOYSA-N
XLogP3.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate (CID 3216472) is ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1.
What is the InChIKey of ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate?
The InChIKey is MOSLYWPZBKDZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-5-13(16(22)23-6-2)24-17-18-15-14(19-20-17)11-9-10(3)7-8-12(11)21(15)4/h7-9,13H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate?
ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate has a molecular weight of 344.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate is sourced from PubChem (CID 3216472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).