3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole

C24H19FN4S — CID 6417094

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESFc1cccc(CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1
InChIInChI=1S/C24H19FN4S/c25-19-10-6-9-18(15-19)16-30-24-26-23-22(27-28-24)20-11-4-5-12-21(20)29(23)14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
InChIKeyHQDITTWOYATTDS-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.65
Rot. Bonds6

About 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole

3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 6417094) has the molecular formula C24H19FN4S and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID6417094
Molecular FormulaC24H19FN4S
Molecular Weight414.51 g/mol
Exact Mass414.13
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESFc1cccc(CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1
InChIInChI=1S/C24H19FN4S/c25-19-10-6-9-18(15-19)16-30-24-26-23-22(27-28-24)20-11-4-5-12-21(20)29(23)14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2
InChIKeyHQDITTWOYATTDS-UHFFFAOYSA-N
XLogP5.65
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6415067
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole
CID 22332795
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 2938367
1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 6412469
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6412387
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
N-(furan-2-ylmethyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894276
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 7262779
8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6412016
diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
CID 7473324

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (CID 6417094) is 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is Fc1cccc(CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is HQDITTWOYATTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4S/c25-19-10-6-9-18(15-19)16-30-24-26-23-22(27-28-24)20-11-4-5-12-21(20)29(23)14-13-17-7-2-1-3-8-17/h1-12,15H,13-14,16H2.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 414.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6417094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).