3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole

C17H15ClFN3OS — CID 56726249

IUPAC3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole
SMILESCn1c(Cc2ccc(Cl)cc2)nnc1S(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H15ClFN3OS/c1-22-16(10-12-2-6-14(18)7-3-12)20-21-17(22)24(23)11-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3
InChIKeyJBIDXQPAISLMLZ-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.51
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole

3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole (PubChem CID 56726249) has the molecular formula C17H15ClFN3OS and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole
PubChem CID56726249
Molecular FormulaC17H15ClFN3OS
Molecular Weight363.85 g/mol
Exact Mass363.06
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole
SMILESCn1c(Cc2ccc(Cl)cc2)nnc1S(=O)Cc1ccc(F)cc1
InChIInChI=1S/C17H15ClFN3OS/c1-22-16(10-12-2-6-14(18)7-3-12)20-21-17(22)24(23)11-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3
InChIKeyJBIDXQPAISLMLZ-UHFFFAOYSA-N
XLogP3.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole (CID 56726249) is 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole is Cn1c(Cc2ccc(Cl)cc2)nnc1S(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole?
The InChIKey is JBIDXQPAISLMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3OS/c1-22-16(10-12-2-6-14(18)7-3-12)20-21-17(22)24(23)11-13-4-8-15(19)9-5-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole?
3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole has a molecular weight of 363.85 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 56726249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).