2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

C25H16ClN5O2S — CID 135710288

About 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 135710288) has the molecular formula C25H16ClN5O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
• PubChem CID: 135710288
• Molecular Formula: C25H16ClN5O2S
• Molecular Weight: 485.96 g/mol
• Exact Mass: 485.07
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H16ClN5O2S/c26-15-9-11-16(12-10-15)31-22(20-13-27-21-8-4-3-5-17(20)21)28-29-25(31)34-14-30-23(32)18-6-1-2-7-19(18)24(30)33/h1-13,27H,14H2
• InChIKey: VMWKEAJGUUMDBV-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.96
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 135710288) is 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The InChIKey is VMWKEAJGUUMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2S/c26-15-9-11-16(12-10-15)31-22(20-13-27-21-8-4-3-5-17(20)21)28-29-25(31)34-14-30-23(32)18-6-1-2-7-19(18)24(30)33/h1-13,27H,14H2.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 485.96 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 135710288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).