5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide

C19H17Cl3N4O2 — CID 87516471

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide (PubChem CID 87516471) has the molecular formula C19H17Cl3N4O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide
• PubChem CID: 87516471
• Molecular Formula: C19H17Cl3N4O2
• Molecular Weight: 439.73 g/mol
• Exact Mass: 438.04
• IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)(C)ONC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C19H17Cl3N4O2/c1-19(2,3)28-25-18(27)16-23-17(11-4-6-12(20)7-5-11)26(24-16)15-9-8-13(21)10-14(15)22/h4-10H,1-3H3,(H,25,27)
• InChIKey: JSLMARBSBFEJNP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.73
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide (CID 87516471) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide is CC(C)(C)ONC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide?

The InChIKey is JSLMARBSBFEJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2/c1-19(2,3)28-25-18(27)16-23-17(11-4-6-12(20)7-5-11)26(24-16)15-9-8-13(21)10-14(15)22/h4-10H,1-3H3,(H,25,27).

What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide?

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide has a molecular weight of 439.73 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 87516471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).