3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

C19H14ClFN4OS — CID 46803095

IUPAC3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1F
InChIInChI=1S/C19H14ClFN4OS/c1-25-18(15-4-2-3-5-16(15)21)22-23-19(25)27-11-14-10-17(24-26-14)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3
InChIKeyJXARVJJCMKXTMX-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.22
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 46803095) has the molecular formula C19H14ClFN4OS and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID46803095
Molecular FormulaC19H14ClFN4OS
Molecular Weight400.87 g/mol
Exact Mass400.06
IUPAC Name3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1F
InChIInChI=1S/C19H14ClFN4OS/c1-25-18(15-4-2-3-5-16(15)21)22-23-19(25)27-11-14-10-17(24-26-14)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3
InChIKeyJXARVJJCMKXTMX-UHFFFAOYSA-N
XLogP5.22
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole 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-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 46803095) is 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is Cn1c(SCc2cc(-c3ccc(Cl)cc3)no2)nnc1-c1ccccc1F.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is JXARVJJCMKXTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4OS/c1-25-18(15-4-2-3-5-16(15)21)22-23-19(25)27-11-14-10-17(24-26-14)12-6-8-13(20)9-7-12/h2-10H,11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 400.87 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 46803095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).