6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline

C28H23F3N4O2S — CID 46085223

IUPAC6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline
SMILESCCOc1ccc2nc(-c3ccc(OC)cc3)cc(-c3nnc(SCc4c(F)ccc(F)c4F)n3C)c2c1
InChIInChI=1S/C28H23F3N4O2S/c1-4-37-18-9-12-24-19(13-18)20(14-25(32-24)16-5-7-17(36-3)8-6-16)27-33-34-28(35(27)2)38-15-21-22(29)10-11-23(30)26(21)31/h5-14H,4,15H2,1-3H3
InChIKeyPBEKQBCERBYANC-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.81
Rot. Bonds8

About 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline

6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline (PubChem CID 46085223) has the molecular formula C28H23F3N4O2S and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline.

Molecular Properties

Compound Name6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline
PubChem CID46085223
Molecular FormulaC28H23F3N4O2S
Molecular Weight536.58 g/mol
Exact Mass536.15
IUPAC Name6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline
SMILESCCOc1ccc2nc(-c3ccc(OC)cc3)cc(-c3nnc(SCc4c(F)ccc(F)c4F)n3C)c2c1
InChIInChI=1S/C28H23F3N4O2S/c1-4-37-18-9-12-24-19(13-18)20(14-25(32-24)16-5-7-17(36-3)8-6-16)27-33-34-28(35(27)2)38-15-21-22(29)10-11-23(30)26(21)31/h5-14H,4,15H2,1-3H3
InChIKeyPBEKQBCERBYANC-UHFFFAOYSA-N
XLogP6.81
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline
CID 46085082
methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 46085158
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
4-[4-(2-methoxyethyl)-5-[(2,3,4-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 46089723
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
4-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)quinoline
CID 11100859
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
CID 4786636
1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37087153
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19727375

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The IUPAC name of 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline (CID 46085223) is 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline.
What is the SMILES notation for 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The canonical SMILES for 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline is CCOc1ccc2nc(-c3ccc(OC)cc3)cc(-c3nnc(SCc4c(F)ccc(F)c4F)n3C)c2c1.
What is the InChIKey of 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
The InChIKey is PBEKQBCERBYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2S/c1-4-37-18-9-12-24-19(13-18)20(14-25(32-24)16-5-7-17(36-3)8-6-16)27-33-34-28(35(27)2)38-15-21-22(29)10-11-23(30)26(21)31/h5-14H,4,15H2,1-3H3.
What are the key properties of 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline?
6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline has a molecular weight of 536.58 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(4-methoxyphenyl)-4-[4-methyl-5-[(2,3,6-trifluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]quinoline is sourced from PubChem (CID 46085223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).