1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

C17H11FN4OS — CID 8667020

IUPAC1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1cccc(F)c1
InChIInChI=1S/C17H11FN4OS/c18-11-5-3-4-10(8-11)14(23)9-24-17-20-16-15(21-22-17)12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,19,20,22)
InChIKeyUJIKQENQWHEBPS-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.62
Rot. Bonds4

About 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 8667020) has the molecular formula C17H11FN4OS and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID8667020
Molecular FormulaC17H11FN4OS
Molecular Weight338.37 g/mol
Exact Mass338.06
IUPAC Name1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1cccc(F)c1
InChIInChI=1S/C17H11FN4OS/c18-11-5-3-4-10(8-11)14(23)9-24-17-20-16-15(21-22-17)12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,19,20,22)
InChIKeyUJIKQENQWHEBPS-UHFFFAOYSA-N
XLogP3.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 5752181
3-Methylbenzyl 5H-[1,2,4]triazino[5,6-b]indol-3-yl sulfide
CID 5377944
3-(benzylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 5285645
2-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)methyl]benzonitrile
CID 6401059
1-(4-Chloro-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
CID 5714672
4-Methyl-benzoic acid N'-[2-(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetyl]-hydrazide
CID 5771261
N-cyclohexyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401499
3-[(3-fluorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 6409324
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949
N-propyl-N-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethyl]propan-1-amine
CID 5482375
3-((2-methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole
CID 5731061
3-((4-Nitrobenzyl)thio)-5H-[1,2,4]triazino[5,6-b]indole
CID 6401050

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 8667020) is 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is UJIKQENQWHEBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4OS/c18-11-5-3-4-10(8-11)14(23)9-24-17-20-16-15(21-22-17)12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,19,20,22).
What are the key properties of 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 338.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 8667020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).