5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole

C15H8F5N3 — CID 24764267

IUPAC5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)nn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H8F5N3/c1-7-21-15(8-5-3-2-4-6-8)22-23(7)14-12(19)10(17)9(16)11(18)13(14)20/h2-6H,1H3
InChIKeyGCKVKYZOERAGFP-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.94
Rot. Bonds2

About 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole

5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole (PubChem CID 24764267) has the molecular formula C15H8F5N3 and a molecular weight of 325.24 g/mol. Its IUPAC name is 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole
PubChem CID24764267
Molecular FormulaC15H8F5N3
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Name5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole
SMILESCc1nc(-c2ccccc2)nn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H8F5N3/c1-7-21-15(8-5-3-2-4-6-8)22-23(7)14-12(19)10(17)9(16)11(18)13(14)20/h2-6H,1H3
InChIKeyGCKVKYZOERAGFP-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(2,6-dimethylphenyl)-5-methyl-3-phenyl-1,2,4-triazole
CID 140601898
5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole
CID 71073412
nickel(2+);bis(tris(5-methyl-3-phenyl-1,2,4-triazol-1-yl)boranuide)
CID 139157860
1-(2-methylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 134846974
5-chloro-1-(4-fluorophenyl)-3-phenyl-1,2,4-triazole
CID 30032544
[2-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]phenyl]phosphane
CID 145325422
4-(5-methylsulfanyl-1-phenyl-1,2,4-triazol-3-yl)pyridine
CID 134860533
1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
CID 89201714
2-(3,4-dimethylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 123624299
5,7-dimethyl-2-phenylimidazo[5,1-f][1,2,4]triazine
CID 161333062
2-(4-fluoro-3-methylphenyl)-4-phenyl-1,3,5-triazine
CID 174842436
2-(2,5-diphenyl-1,2,4-triazol-3-yl)pyridine
CID 102454692

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole (CID 24764267) is 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole is Cc1nc(-c2ccccc2)nn1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole?
The InChIKey is GCKVKYZOERAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5N3/c1-7-21-15(8-5-3-2-4-6-8)22-23(7)14-12(19)10(17)9(16)11(18)13(14)20/h2-6H,1H3.
What are the key properties of 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole?
5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole has a molecular weight of 325.24 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,3,4,5,6-pentafluorophenyl)-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 24764267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).