4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline

C23H24N4OS — CID 7753319

IUPAC4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCCOCCSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC
InChIInChI=1S/C23H24N4OS/c1-3-27-22(25-26-23(27)29-15-14-28-4-2)19-16-21(17-10-6-5-7-11-17)24-20-13-9-8-12-18(19)20/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyIYLHBPPXXURNMW-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.31
Rot. Bonds8

About 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 7753319) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID7753319
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESCCOCCSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC
InChIInChI=1S/C23H24N4OS/c1-3-27-22(25-26-23(27)29-15-14-28-4-2)19-16-21(17-10-6-5-7-11-17)24-20-13-9-8-12-18(19)20/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyIYLHBPPXXURNMW-UHFFFAOYSA-N
XLogP5.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline with MolForge

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Related Compounds

3-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7753322
4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylquinoline
CID 30695364
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4509563
1-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 16514740
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 35422865
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 60560103
4-[5-[(3-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 19727527
4-[4-ethyl-5-[[2-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085147
2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 16514744
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727479
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727456
ethyl 2-[[2-[[4-ethyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19727436

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 7753319) is 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline is CCOCCSc1nnc(-c2cc(-c3ccccc3)nc3ccccc23)n1CC.
What is the InChIKey of 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is IYLHBPPXXURNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-3-27-22(25-26-23(27)29-15-14-28-4-2)19-16-21(17-10-6-5-7-11-17)24-20-13-9-8-12-18(19)20/h5-13,16H,3-4,14-15H2,1-2H3.
What are the key properties of 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 404.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 7753319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).