2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C20H18FN5OS — CID 6409204

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)NCc3ccc(F)cc3)nc21
InChIInChI=1S/C20H18FN5OS/c1-2-26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-12-17(27)22-11-13-7-9-14(21)10-8-13/h3-10H,2,11-12H2,1H3,(H,22,27)
InChIKeyFGEDMMWTBWJSEK-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.55
Rot. Bonds6

About 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 6409204) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID6409204
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)NCc3ccc(F)cc3)nc21
InChIInChI=1S/C20H18FN5OS/c1-2-26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-12-17(27)22-11-13-7-9-14(21)10-8-13/h3-10H,2,11-12H2,1H3,(H,22,27)
InChIKeyFGEDMMWTBWJSEK-UHFFFAOYSA-N
XLogP3.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

methyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]acetate
CID 7262736
N-(2,5-difluorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262704
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7712339
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 6409239
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 6409247
N-cyclopropyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6409263
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
ethyl N-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]carbamate
CID 6409242
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 2945669

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 6409204) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CCn1c2ccccc2c2nnc(SCC(=O)NCc3ccc(F)cc3)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is FGEDMMWTBWJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-2-26-16-6-4-3-5-15(16)18-19(26)23-20(25-24-18)28-12-17(27)22-11-13-7-9-14(21)10-8-13/h3-10H,2,11-12H2,1H3,(H,22,27).
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 6409204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).