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

C25H17F2N3S — CID 4036016

IUPAC3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(-c2nnc(SCc3ccc(F)c4ccccc34)n2-c2ccccc2)c1
InChIInChI=1S/C25H17F2N3S/c26-19-8-6-7-17(15-19)24-28-29-25(30(24)20-9-2-1-3-10-20)31-16-18-13-14-23(27)22-12-5-4-11-21(18)22/h1-15H,16H2
InChIKeyAWYMVEBKPOAUAQ-UHFFFAOYSA-N
MW429.50 g/mol
LogP6.66
Rot. Bonds5

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

3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 4036016) has the molecular formula C25H17F2N3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID4036016
Molecular FormulaC25H17F2N3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
SMILESFc1cccc(-c2nnc(SCc3ccc(F)c4ccccc34)n2-c2ccccc2)c1
InChIInChI=1S/C25H17F2N3S/c26-19-8-6-7-17(15-19)24-28-29-25(30(24)20-9-2-1-3-10-20)31-16-18-13-14-23(27)22-12-5-4-11-21(18)22/h1-15H,16H2
InChIKeyAWYMVEBKPOAUAQ-UHFFFAOYSA-N
XLogP6.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole (CID 4036016) is 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole is Fc1cccc(-c2nnc(SCc3ccc(F)c4ccccc34)n2-c2ccccc2)c1.
What is the InChIKey of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is AWYMVEBKPOAUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3S/c26-19-8-6-7-17(15-19)24-28-29-25(30(24)20-9-2-1-3-10-20)31-16-18-13-14-23(27)22-12-5-4-11-21(18)22/h1-15H,16H2.
What are the key properties of 3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole?
3-[(4-fluoronaphthalen-1-yl)methylsulfanyl]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 429.50 g/mol, XLogP of 6.66, 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]-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 4036016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).