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

C23H20ClN3S — CID 54584120

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccsc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H20ClN3S/c1-27-21(17-5-3-16(4-6-17)18-11-14-28-15-18)25-26-22(27)23(12-2-13-23)19-7-9-20(24)10-8-19/h3-11,14-15H,2,12-13H2,1H3
InChIKeyPUEDNZRROPNXTL-UHFFFAOYSA-N
MW405.95 g/mol
LogP6.33
Rot. Bonds4

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

3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole (PubChem CID 54584120) has the molecular formula C23H20ClN3S and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole
PubChem CID54584120
Molecular FormulaC23H20ClN3S
Molecular Weight405.95 g/mol
Exact Mass405.11
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole
SMILESCn1c(-c2ccc(-c3ccsc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H20ClN3S/c1-27-21(17-5-3-16(4-6-17)18-11-14-28-15-18)25-26-22(27)23(12-2-13-23)19-7-9-20(24)10-8-19/h3-11,14-15H,2,12-13H2,1H3
InChIKeyPUEDNZRROPNXTL-UHFFFAOYSA-N
XLogP6.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-Chloro-4-(3-methylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 44576875
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-[2-Chloro-4-(4-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 44576944
3-[2-Chloro-4-(2-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 44576945
3-[2-Chloro-4-(3-ethylsulfonylphenyl)phenyl]-5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 44576967
3-Biphenyl-4-yl-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole
CID 10340916
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-phenyl-4H-1,2,4-triazole
CID 20724899
4-Benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(3-thienyl)-1,2,4-triazole
CID 24882534
4-Benzyl-3-[(2,5-dichlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 44446030
3-(4-benzylphenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 44576751
3-(4-tert-butylphenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 44576752

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole (CID 54584120) is 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole is Cn1c(-c2ccc(-c3ccsc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole?
The InChIKey is PUEDNZRROPNXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3S/c1-27-21(17-5-3-16(4-6-17)18-11-14-28-15-18)25-26-22(27)23(12-2-13-23)19-7-9-20(24)10-8-19/h3-11,14-15H,2,12-13H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole?
3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole has a molecular weight of 405.95 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 54584120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).