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

C25H18FN3S — CID 3974581

IUPAC3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H18FN3S/c26-23-16-15-19(21-13-7-8-14-22(21)23)17-30-25-28-27-24(18-9-3-1-4-10-18)29(25)20-11-5-2-6-12-20/h1-16H,17H2
InChIKeyLRVLONVVMRBYIG-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.52
Rot. Bonds5

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

3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 3974581) has the molecular formula C25H18FN3S and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID3974581
Molecular FormulaC25H18FN3S
Molecular Weight411.51 g/mol
Exact Mass411.12
IUPAC Name3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESFc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2ccccc12
InChIInChI=1S/C25H18FN3S/c26-23-16-15-19(21-13-7-8-14-22(21)23)17-30-25-28-27-24(18-9-3-1-4-10-18)29(25)20-11-5-2-6-12-20/h1-16H,17H2
InChIKeyLRVLONVVMRBYIG-UHFFFAOYSA-N
XLogP6.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole (CID 3974581) is 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is Fc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is LRVLONVVMRBYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3S/c26-23-16-15-19(21-13-7-8-14-22(21)23)17-30-25-28-27-24(18-9-3-1-4-10-18)29(25)20-11-5-2-6-12-20/h1-16H,17H2.
What are the key properties of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 411.51 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 3974581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).