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

C26H24ClN3 — CID 44576751

IUPAC3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(Cc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H24ClN3/c1-30-24(21-10-8-20(9-11-21)18-19-6-3-2-4-7-19)28-29-25(30)26(16-5-17-26)22-12-14-23(27)15-13-22/h2-4,6-15H,5,16-18H2,1H3
InChIKeyUJHFTEDLBITHDN-UHFFFAOYSA-N
MW413.95 g/mol
LogP6.20
Rot. Bonds5

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

3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (PubChem CID 44576751) has the molecular formula C26H24ClN3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
PubChem CID44576751
Molecular FormulaC26H24ClN3
Molecular Weight413.95 g/mol
Exact Mass413.17
IUPAC Name3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
SMILESCn1c(-c2ccc(Cc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H24ClN3/c1-30-24(21-10-8-20(9-11-21)18-19-6-3-2-4-7-19)28-29-25(30)26(16-5-17-26)22-12-14-23(27)15-13-22/h2-4,6-15H,5,16-18H2,1H3
InChIKeyUJHFTEDLBITHDN-UHFFFAOYSA-N
XLogP6.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole (CID 44576751) is 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is Cn1c(-c2ccc(Cc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
The InChIKey is UJHFTEDLBITHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3/c1-30-24(21-10-8-20(9-11-21)18-19-6-3-2-4-7-19)28-29-25(30)26(16-5-17-26)22-12-14-23(27)15-13-22/h2-4,6-15H,5,16-18H2,1H3.
What are the key properties of 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole?
3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole has a molecular weight of 413.95 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylphenyl)-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 44576751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).