3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole

C23H19Cl2F4N3OS — CID 147195690

About 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole (PubChem CID 147195690) has the molecular formula C23H19Cl2F4N3OS and a molecular weight of 532.39 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole
• PubChem CID: 147195690
• Molecular Formula: C23H19Cl2F4N3OS
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.06
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole
• SMILES: Cc1c(C2=NC(c3c(F)cccc3Cl)N(C)N2C)csc1-c1ccc(OC(F)(F)C(F)Cl)cc1
• InChI: InChI=1S/C23H19Cl2F4N3OS/c1-12-15(20-30-21(32(3)31(20)2)18-16(24)5-4-6-17(18)26)11-34-19(12)13-7-9-14(10-8-13)33-23(28,29)22(25)27/h4-11,21-22H,1-3H3
• InChIKey: CCHYGTBBWHSMCN-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 28.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole (CID 147195690) is 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole is Cc1c(C2=NC(c3c(F)cccc3Cl)N(C)N2C)csc1-c1ccc(OC(F)(F)C(F)Cl)cc1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole?

The InChIKey is CCHYGTBBWHSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N3OS/c1-12-15(20-30-21(32(3)31(20)2)18-16(24)5-4-6-17(18)26)11-34-19(12)13-7-9-14(10-8-13)33-23(28,29)22(25)27/h4-11,21-22H,1-3H3.

What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole?

3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole has a molecular weight of 532.39 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-5-[5-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-methylthiophen-3-yl]-1,2-dimethyl-3H-1,2,4-triazole is sourced from PubChem (CID 147195690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).