3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole

C15H16N4O3S — CID 23800643

IUPAC3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole
SMILESCCOc1ccc2[nH]c3nc(SCC4OCCO4)nnc3c2c1
InChIInChI=1S/C15H16N4O3S/c1-2-20-9-3-4-11-10(7-9)13-14(16-11)17-15(19-18-13)23-8-12-21-5-6-22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,16,17,19)
InChIKeyIFFTUTJUVSHDQH-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.37
Rot. Bonds5

About 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole

3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 23800643) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID23800643
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole
SMILESCCOc1ccc2[nH]c3nc(SCC4OCCO4)nnc3c2c1
InChIInChI=1S/C15H16N4O3S/c1-2-20-9-3-4-11-10(7-9)13-14(16-11)17-15(19-18-13)23-8-12-21-5-6-22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,16,17,19)
InChIKeyIFFTUTJUVSHDQH-UHFFFAOYSA-N
XLogP2.37
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole (CID 23800643) is 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole is CCOc1ccc2[nH]c3nc(SCC4OCCO4)nnc3c2c1.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is IFFTUTJUVSHDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-2-20-9-3-4-11-10(7-9)13-14(16-11)17-15(19-18-13)23-8-12-21-5-6-22-12/h3-4,7,12H,2,5-6,8H2,1H3,(H,16,17,19).
What are the key properties of 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole?
3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 332.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-ylmethylsulfanyl)-8-ethoxy-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 23800643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).