3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C22H23Cl2N3S — CID 4839924

IUPAC3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCC3CC3(Cl)Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C22H23Cl2N3S/c1-21(2,3)16-11-9-15(10-12-16)19-25-26-20(28-14-17-13-22(17,23)24)27(19)18-7-5-4-6-8-18/h4-12,17H,13-14H2,1-3H3
InChIKeyLZKZODGLOMQBGY-UHFFFAOYSA-N
MW432.42 g/mol
LogP6.52
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 4839924) has the molecular formula C22H23Cl2N3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID4839924
Molecular FormulaC22H23Cl2N3S
Molecular Weight432.42 g/mol
Exact Mass431.10
IUPAC Name3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SCC3CC3(Cl)Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C22H23Cl2N3S/c1-21(2,3)16-11-9-15(10-12-16)19-25-26-20(28-14-17-13-22(17,23)24)27(19)18-7-5-4-6-8-18/h4-12,17H,13-14H2,1-3H3
InChIKeyLZKZODGLOMQBGY-UHFFFAOYSA-N
XLogP6.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 3547199
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 52747199
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984860
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 18205455
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
3-ethylsulfanyl-4,5-diphenyl-1,2,4-triazole
CID 893283
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 4839924) is 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(SCC3CC3(Cl)Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is LZKZODGLOMQBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3S/c1-21(2,3)16-11-9-15(10-12-16)19-25-26-20(28-14-17-13-22(17,23)24)27(19)18-7-5-4-6-8-18/h4-12,17H,13-14H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 432.42 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 4839924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).