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

C23H20ClN3OS — CID 52942928

IUPAC3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
SMILESCSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3OS/c1-29-23-26-25-22(16-28-21-13-11-20(24)12-14-21)27(23)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3
InChIKeyGZDIRDYOBJNXCF-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.95
Rot. Bonds7

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

3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole (PubChem CID 52942928) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
PubChem CID52942928
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
SMILESCSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H20ClN3OS/c1-29-23-26-25-22(16-28-21-13-11-20(24)12-14-21)27(23)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3
InChIKeyGZDIRDYOBJNXCF-UHFFFAOYSA-N
XLogP5.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2647965
3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566
4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 11479040
3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
CID 141416871
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 1163427
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole (CID 52942928) is 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole is CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole?
The InChIKey is GZDIRDYOBJNXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-29-23-26-25-22(16-28-21-13-11-20(24)12-14-21)27(23)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole has a molecular weight of 421.95 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 52942928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).