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

C23H20FN3O2S — CID 4316042

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C23H20FN3O2S/c1-28-20-12-10-19(11-13-20)27-22(17-4-3-5-21(14-17)29-2)25-26-23(27)30-15-16-6-8-18(24)9-7-16/h3-14H,15H2,1-2H3
InChIKeyRGTHVUDQWXDKFL-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.38
Rot. Bonds7

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

3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 4316042) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID4316042
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C23H20FN3O2S/c1-28-20-12-10-19(11-13-20)27-22(17-4-3-5-21(14-17)29-2)25-26-23(27)30-15-16-6-8-18(24)9-7-16/h3-14H,15H2,1-2H3
InChIKeyRGTHVUDQWXDKFL-UHFFFAOYSA-N
XLogP5.38
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-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-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole (CID 4316042) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is RGTHVUDQWXDKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-28-20-12-10-19(11-13-20)27-22(17-4-3-5-21(14-17)29-2)25-26-23(27)30-15-16-6-8-18(24)9-7-16/h3-14H,15H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 421.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 4316042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).