1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one

C22H19FN4OS — CID 5294512

IUPAC1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
SMILESC=CCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(F)cc3)nc21
InChIInChI=1S/C22H19FN4OS/c1-2-13-27-18-7-4-3-6-17(18)20-21(27)24-22(26-25-20)29-14-5-8-19(28)15-9-11-16(23)12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2
InChIKeyGKBRWFMLAWBTKT-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.06
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one (PubChem CID 5294512) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
PubChem CID5294512
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
SMILESC=CCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(F)cc3)nc21
InChIInChI=1S/C22H19FN4OS/c1-2-13-27-18-7-4-3-6-17(18)20-21(27)24-22(26-25-20)29-14-5-8-19(28)15-9-11-16(23)12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2
InChIKeyGKBRWFMLAWBTKT-UHFFFAOYSA-N
XLogP5.06
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
CID 2988303
(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetic acid
CID 3129877
5-Ethyl-8-fluoro-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2987903
4-[2-[(8-Fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
CID 2990846
1-(4-Chloro-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
CID 5714672
2-[[5-(1-Benzotriazolylmethyl)-4-methyl-1,2,4-triazol-3-yl]thio]-1-(2-fluorophenyl)ethanone
CID 1165982
3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
CID 5310786
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
5-Ethyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 2857275
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949
3-(Methylsulfanyl)-5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 563972

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one (CID 5294512) is 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one is C=CCn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(F)cc3)nc21.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
The InChIKey is GKBRWFMLAWBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-2-13-27-18-7-4-3-6-17(18)20-21(27)24-22(26-25-20)29-14-5-8-19(28)15-9-11-16(23)12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one has a molecular weight of 406.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 5294512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).