6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline

C25H17F5N4S2 — CID 46089659

IUPAC6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline
SMILESCc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4c(F)c(F)c(F)c(F)c4F)n3C)c2cc1C
InChIInChI=1S/C25H17F5N4S2/c1-11-7-13-14(9-17(18-5-4-6-35-18)31-16(13)8-12(11)2)24-32-33-25(34(24)3)36-10-15-19(26)21(28)23(30)22(29)20(15)27/h4-9H,10H2,1-3H3
InChIKeyMWEMORGMXFCHQM-UHFFFAOYSA-N
MW532.56 g/mol
LogP7.36
Rot. Bonds5

About 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline

6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline (PubChem CID 46089659) has the molecular formula C25H17F5N4S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline.

Molecular Properties

Compound Name6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline
PubChem CID46089659
Molecular FormulaC25H17F5N4S2
Molecular Weight532.56 g/mol
Exact Mass532.08
IUPAC Name6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline
SMILESCc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4c(F)c(F)c(F)c(F)c4F)n3C)c2cc1C
InChIInChI=1S/C25H17F5N4S2/c1-11-7-13-14(9-17(18-5-4-6-35-18)31-16(13)8-12(11)2)24-32-33-25(34(24)3)36-10-15-19(26)21(28)23(30)22(29)20(15)27/h4-9H,10H2,1-3H3
InChIKeyMWEMORGMXFCHQM-UHFFFAOYSA-N
XLogP7.36
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline?
The IUPAC name of 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline (CID 46089659) is 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline.
What is the SMILES notation for 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline?
The canonical SMILES for 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline is Cc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4c(F)c(F)c(F)c(F)c4F)n3C)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline?
The InChIKey is MWEMORGMXFCHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N4S2/c1-11-7-13-14(9-17(18-5-4-6-35-18)31-16(13)8-12(11)2)24-32-33-25(34(24)3)36-10-15-19(26)21(28)23(30)22(29)20(15)27/h4-9H,10H2,1-3H3.
What are the key properties of 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline?
6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline has a molecular weight of 532.56 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[4-methyl-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylquinoline is sourced from PubChem (CID 46089659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).