4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole

C26H20FN3S — CID 2287728

IUPAC4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H20FN3S/c27-24-16-15-21(22-13-7-8-14-23(22)24)18-31-26-29-28-25(20-11-5-2-6-12-20)30(26)17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyOMJCGOMLYOLCQK-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.58
Rot. Bonds6

About 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole

4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 2287728) has the molecular formula C26H20FN3S and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
PubChem CID2287728
Molecular FormulaC26H20FN3S
Molecular Weight425.53 g/mol
Exact Mass425.14
IUPAC Name4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H20FN3S/c27-24-16-15-21(22-13-7-8-14-23(22)24)18-31-26-29-28-25(20-11-5-2-6-12-20)30(26)17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyOMJCGOMLYOLCQK-UHFFFAOYSA-N
XLogP6.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole (CID 2287728) is 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)c2ccccc12.
What is the InChIKey of 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
The InChIKey is OMJCGOMLYOLCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3S/c27-24-16-15-21(22-13-7-8-14-23(22)24)18-31-26-29-28-25(20-11-5-2-6-12-20)30(26)17-19-9-3-1-4-10-19/h1-16H,17-18H2.
What are the key properties of 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole?
4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 425.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2287728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).