4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline

C28H24N4OS — CID 46089513

IUPAC4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESC=CCn1c(SCc2ccc(OC)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H24N4OS/c1-3-17-32-27(30-31-28(32)34-19-20-13-15-22(33-2)16-14-20)24-18-26(21-9-5-4-6-10-21)29-25-12-8-7-11-23(24)25/h3-16,18H,1,17,19H2,2H3
InChIKeyDXMSIORLHAAWOK-UHFFFAOYSA-N
MW464.59 g/mol
LogP6.65
Rot. Bonds8

About 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline

4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline (PubChem CID 46089513) has the molecular formula C28H24N4OS and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
PubChem CID46089513
Molecular FormulaC28H24N4OS
Molecular Weight464.59 g/mol
Exact Mass464.17
IUPAC Name4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
SMILESC=CCn1c(SCc2ccc(OC)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H24N4OS/c1-3-17-32-27(30-31-28(32)34-19-20-13-15-22(33-2)16-14-20)24-18-26(21-9-5-4-6-10-21)29-25-12-8-7-11-23(24)25/h3-16,18H,1,17,19H2,2H3
InChIKeyDXMSIORLHAAWOK-UHFFFAOYSA-N
XLogP6.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline with MolForge

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Related Compounds

4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 24720375
4-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
CID 46085269
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46085131
4-[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089515
4-[5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
CID 46085227
3-ethyl-5-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46528724
4-[5-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-(3,4,5-trimethoxyphenyl)quinoline
CID 46085265
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 5189138
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19727607

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The IUPAC name of 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline (CID 46089513) is 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline.
What is the SMILES notation for 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The canonical SMILES for 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline is C=CCn1c(SCc2ccc(OC)cc2)nnc1-c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
The InChIKey is DXMSIORLHAAWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4OS/c1-3-17-32-27(30-31-28(32)34-19-20-13-15-22(33-2)16-14-20)24-18-26(21-9-5-4-6-10-21)29-25-12-8-7-11-23(24)25/h3-16,18H,1,17,19H2,2H3.
What are the key properties of 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline?
4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline has a molecular weight of 464.59 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline is sourced from PubChem (CID 46089513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).