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

C23H20ClN3OS — CID 52949467

IUPAC3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole
SMILESCSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20ClN3OS/c1-29-23-26-25-22(16-28-20-13-11-19(24)12-14-20)27(23)15-18-9-5-6-10-21(18)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyHKGCTVAEYSIICC-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.95
Rot. Bonds7

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

3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole (PubChem CID 52949467) 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-[(2-phenylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole
PubChem CID52949467
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole
SMILESCSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20ClN3OS/c1-29-23-26-25-22(16-28-20-13-11-19(24)12-14-20)27(23)15-18-9-5-6-10-21(18)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyHKGCTVAEYSIICC-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole (CID 52949467) is 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole is CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole?
The InChIKey is HKGCTVAEYSIICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-29-23-26-25-22(16-28-20-13-11-19(24)12-14-20)27(23)15-18-9-5-6-10-21(18)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-phenylphenyl)methyl]-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(2-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-[(2-phenylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 52949467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).