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

C18H16N4OS — CID 5296943

IUPAC5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccccc2c2nnc(SCCOc3ccccc3)nc21
InChIInChI=1S/C18H16N4OS/c1-22-15-10-6-5-9-14(15)16-17(22)19-18(21-20-16)24-12-11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyKMOOOIWNMVSMOC-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.69
Rot. Bonds5

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

5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 5296943) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID5296943
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCn1c2ccccc2c2nnc(SCCOc3ccccc3)nc21
InChIInChI=1S/C18H16N4OS/c1-22-15-10-6-5-9-14(15)16-17(22)19-18(21-20-16)24-12-11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyKMOOOIWNMVSMOC-UHFFFAOYSA-N
XLogP3.69
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.69
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 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (CID 5296943) is 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is Cn1c2ccccc2c2nnc(SCCOc3ccccc3)nc21.
What is the InChIKey of 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is KMOOOIWNMVSMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-22-15-10-6-5-9-14(15)16-17(22)19-18(21-20-16)24-12-11-23-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 336.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5296943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).