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

C25H22ClN3 — CID 10340916

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H22ClN3/c1-29-23(20-10-8-19(9-11-20)18-6-3-2-4-7-18)27-28-24(29)25(16-5-17-25)21-12-14-22(26)15-13-21/h2-4,6-15H,5,16-17H2,1H3
InChIKeyUXOKGMBZBAXMDM-UHFFFAOYSA-N
MW399.93 g/mol
LogP6.27
Rot. Bonds4

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole (PubChem CID 10340916) has the molecular formula C25H22ClN3 and a molecular weight of 399.93 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole
PubChem CID10340916
Molecular FormulaC25H22ClN3
Molecular Weight399.93 g/mol
Exact Mass399.15
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H22ClN3/c1-29-23(20-10-8-19(9-11-20)18-6-3-2-4-7-18)27-28-24(29)25(16-5-17-25)21-12-14-22(26)15-13-21/h2-4,6-15H,5,16-17H2,1H3
InChIKeyUXOKGMBZBAXMDM-UHFFFAOYSA-N
XLogP6.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.93
LogP ≤ 56.27
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]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole (CID 10340916) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole is Cn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
The InChIKey is UXOKGMBZBAXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3/c1-29-23(20-10-8-19(9-11-20)18-6-3-2-4-7-18)27-28-24(29)25(16-5-17-25)21-12-14-22(26)15-13-21/h2-4,6-15H,5,16-17H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole has a molecular weight of 399.93 g/mol, XLogP of 6.27, 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]-4-methyl-5-(4-phenylphenyl)-1,2,4-triazole is sourced from PubChem (CID 10340916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).