3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C18H14FN3OS — CID 3970163

IUPAC3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)cc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C18H14FN3OS/c1-22-17(16-10-13-4-2-3-5-15(13)23-16)20-21-18(22)24-11-12-6-8-14(19)9-7-12/h2-10H,11H2,1H3
InChIKeyXJBFTVVFJUTZOC-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.66
Rot. Bonds4

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

3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 3970163) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID3970163
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)cc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C18H14FN3OS/c1-22-17(16-10-13-4-2-3-5-15(13)23-16)20-21-18(22)24-11-12-6-8-14(19)9-7-12/h2-10H,11H2,1H3
InChIKeyXJBFTVVFJUTZOC-UHFFFAOYSA-N
XLogP4.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-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-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 3970163) is 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(F)cc2)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is XJBFTVVFJUTZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3OS/c1-22-17(16-10-13-4-2-3-5-15(13)23-16)20-21-18(22)24-11-12-6-8-14(19)9-7-12/h2-10H,11H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 339.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3970163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).