3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

C25H17Cl2F2N5S — CID 174663372

About 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174663372) has the molecular formula C25H17Cl2F2N5S and a molecular weight of 528.42 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

• Compound Name: 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
• PubChem CID: 174663372
• Molecular Formula: C25H17Cl2F2N5S
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.05
• IUPAC Name: 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
• SMILES: CN1C(c2nc(-c3ccccc3)n(-c3cccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)=NNC1C=S
• InChI: InChI=1S/C25H17Cl2F2N5S/c1-33-20(13-35)31-32-25(33)22-23(15-10-11-18(28)17(27)12-15)34(19-9-5-8-16(26)21(19)29)24(30-22)14-6-3-2-4-7-14/h2-13,20,31H,1H3
• InChIKey: CWZATDUACHAGPI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?

The IUPAC name of 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174663372) is 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

What is the SMILES notation for 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?

The canonical SMILES for 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CN1C(c2nc(-c3ccccc3)n(-c3cccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)=NNC1C=S.

What is the InChIKey of 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?

The InChIKey is CWZATDUACHAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F2N5S/c1-33-20(13-35)31-32-25(33)22-23(15-10-11-18(28)17(27)12-15)34(19-9-5-8-16(26)21(19)29)24(30-22)14-6-3-2-4-7-14/h2-13,20,31H,1H3.

What are the key properties of 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?

3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 528.42 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-phenylimidazol-4-yl]-4-methyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174663372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).