3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole

C20H20N4OS — CID 5296945

IUPAC3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
SMILESCC(C)n1c2ccccc2c2nnc(SCCOc3ccccc3)nc21
InChIInChI=1S/C20H20N4OS/c1-14(2)24-17-11-7-6-10-16(17)18-19(24)21-20(23-22-18)26-13-12-25-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyLKIYKLUKVDXHKL-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.73
Rot. Bonds6

About 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole

3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole (PubChem CID 5296945) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
PubChem CID5296945
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
SMILESCC(C)n1c2ccccc2c2nnc(SCCOc3ccccc3)nc21
InChIInChI=1S/C20H20N4OS/c1-14(2)24-17-11-7-6-10-16(17)18-19(24)21-20(23-22-18)26-13-12-25-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyLKIYKLUKVDXHKL-UHFFFAOYSA-N
XLogP4.73
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole (CID 5296945) is 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole is CC(C)n1c2ccccc2c2nnc(SCCOc3ccccc3)nc21.
What is the InChIKey of 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is LKIYKLUKVDXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-14(2)24-17-11-7-6-10-16(17)18-19(24)21-20(23-22-18)26-13-12-25-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole?
3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 364.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5296945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).