3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine

C25H19ClFN3 — CID 24784136

IUPAC3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine
SMILESFC1CC(c2ccc(Cl)cc2)(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)C1
InChIInChI=1S/C25H19ClFN3/c26-20-13-11-19(12-14-20)25(15-21(27)16-25)24-28-22(17-7-3-1-4-8-17)23(29-30-24)18-9-5-2-6-10-18/h1-14,21H,15-16H2
InChIKeyQUXNLBOPWYLRDM-UHFFFAOYSA-N
MW415.90 g/mol
LogP6.28
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine (PubChem CID 24784136) has the molecular formula C25H19ClFN3 and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine
PubChem CID24784136
Molecular FormulaC25H19ClFN3
Molecular Weight415.90 g/mol
Exact Mass415.13
IUPAC Name3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine
SMILESFC1CC(c2ccc(Cl)cc2)(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)C1
InChIInChI=1S/C25H19ClFN3/c26-20-13-11-19(12-14-20)25(15-21(27)16-25)24-28-22(17-7-3-1-4-8-17)23(29-30-24)18-9-5-2-6-10-18/h1-14,21H,15-16H2
InChIKeyQUXNLBOPWYLRDM-UHFFFAOYSA-N
XLogP6.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine (CID 24784136) is 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine is FC1CC(c2ccc(Cl)cc2)(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)C1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine?
The InChIKey is QUXNLBOPWYLRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3/c26-20-13-11-19(12-14-20)25(15-21(27)16-25)24-28-22(17-7-3-1-4-8-17)23(29-30-24)18-9-5-2-6-10-18/h1-14,21H,15-16H2.
What are the key properties of 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine?
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine has a molecular weight of 415.90 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 24784136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).