3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole

C25H21ClFN3 — CID 44576750

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccc(F)cc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H21ClFN3/c1-30-23(19-5-3-17(4-6-19)18-7-13-22(27)14-8-18)28-29-24(30)25(15-2-16-25)20-9-11-21(26)12-10-20/h3-14H,2,15-16H2,1H3
InChIKeyVCTHRPMMDKRYPK-UHFFFAOYSA-N
MW417.92 g/mol
LogP6.41
Rot. Bonds4

About 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole

3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole (PubChem CID 44576750) has the molecular formula C25H21ClFN3 and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole
PubChem CID44576750
Molecular FormulaC25H21ClFN3
Molecular Weight417.92 g/mol
Exact Mass417.14
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccc(F)cc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H21ClFN3/c1-30-23(19-5-3-17(4-6-19)18-7-13-22(27)14-8-18)28-29-24(30)25(15-2-16-25)20-9-11-21(26)12-10-20/h3-14H,2,15-16H2,1H3
InChIKeyVCTHRPMMDKRYPK-UHFFFAOYSA-N
XLogP6.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 56.41
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)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole (CID 44576750) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(-c3ccc(F)cc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole?
The InChIKey is VCTHRPMMDKRYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3/c1-30-23(19-5-3-17(4-6-19)18-7-13-22(27)14-8-18)28-29-24(30)25(15-2-16-25)20-9-11-21(26)12-10-20/h3-14H,2,15-16H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole has a molecular weight of 417.92 g/mol, XLogP of 6.41, 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)cyclobutyl]-5-[4-(4-fluorophenyl)phenyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).