3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H13Cl2N5S — CID 135846452

About 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135846452) has the molecular formula C18H13Cl2N5S and a molecular weight of 402.31 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 135846452
• Molecular Formula: C18H13Cl2N5S
• Molecular Weight: 402.31 g/mol
• Exact Mass: 401.03
• IUPAC Name: 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
• SMILES: Cc1[nH]c2ccccc2c1/C=N/n1c(-c2cc(Cl)ccc2Cl)n[nH]c1=S
• InChI: InChI=1S/C18H13Cl2N5S/c1-10-14(12-4-2-3-5-16(12)22-10)9-21-25-17(23-24-18(25)26)13-8-11(19)6-7-15(13)20/h2-9,22H,1H3,(H,24,26)/b21-9+
• InChIKey: WMHXMVKUUNJBRQ-ZVBGSRNCSA-N
• XLogP: 5.59
• TPSA: 61.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.31
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135846452) is 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1[nH]c2ccccc2c1/C=N/n1c(-c2cc(Cl)ccc2Cl)n[nH]c1=S.

What is the InChIKey of 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is WMHXMVKUUNJBRQ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13Cl2N5S/c1-10-14(12-4-2-3-5-16(12)22-10)9-21-25-17(23-24-18(25)26)13-8-11(19)6-7-15(13)20/h2-9,22H,1H3,(H,24,26)/b21-9+.

What are the key properties of 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?

3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 402.31 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dichlorophenyl)-4-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135846452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).