3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole

C22H18FN3OS — CID 1286380

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18FN3OS/c1-27-20-13-9-17(10-14-20)21-24-25-22(26(21)19-5-3-2-4-6-19)28-15-16-7-11-18(23)12-8-16/h2-14H,15H2,1H3
InChIKeyVKDBPXDELMFJJX-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.37
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 1286380) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
PubChem CID1286380
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18FN3OS/c1-27-20-13-9-17(10-14-20)21-24-25-22(26(21)19-5-3-2-4-6-19)28-15-16-7-11-18(23)12-8-16/h2-14H,15H2,1H3
InChIKeyVKDBPXDELMFJJX-UHFFFAOYSA-N
XLogP5.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole (CID 1286380) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole is COc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is VKDBPXDELMFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-27-20-13-9-17(10-14-20)21-24-25-22(26(21)19-5-3-2-4-6-19)28-15-16-7-11-18(23)12-8-16/h2-14H,15H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 391.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 1286380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).