3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C20H18ClN5OS — CID 112802190

IUPAC3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H18ClN5OS/c1-25-19(12-27-18-8-4-16(21)5-9-18)23-24-20(25)28-13-15-2-6-17(7-3-15)26-11-10-22-14-26/h2-11,14H,12-13H2,1H3
InChIKeyGMXQSORYIVIBTH-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.53
Rot. Bonds7

About 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 112802190) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID112802190
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H18ClN5OS/c1-25-19(12-27-18-8-4-16(21)5-9-18)23-24-20(25)28-13-15-2-6-17(7-3-15)26-11-10-22-14-26/h2-11,14H,12-13H2,1H3
InChIKeyGMXQSORYIVIBTH-UHFFFAOYSA-N
XLogP4.53
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 112802190) is 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is GMXQSORYIVIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-25-19(12-27-18-8-4-16(21)5-9-18)23-24-20(25)28-13-15-2-6-17(7-3-15)26-11-10-22-14-26/h2-11,14H,12-13H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 411.92 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 112802190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).