6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

C27H28ClF3N4O — CID 178119557

About 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole

6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (PubChem CID 178119557) has the molecular formula C27H28ClF3N4O and a molecular weight of 517.00 g/mol. Its IUPAC name is 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
• PubChem CID: 178119557
• Molecular Formula: C27H28ClF3N4O
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.19
• IUPAC Name: 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
• SMILES: CC1CC(c2nncn2C)C1.O=C1c2cc(CCl)cc(C(F)(F)F)c2CN1c1cccc(C2CC2)c1
• InChI: InChI=1S/C19H15ClF3NO.C8H13N3/c20-9-11-6-15-16(17(7-11)19(21,22)23)10-24(18(15)25)14-3-1-2-13(8-14)12-4-5-12;1-6-3-7(4-6)8-10-9-5-11(8)2/h1-3,6-8,12H,4-5,9-10H2;5-7H,3-4H2,1-2H3
• InChIKey: KFPRECBSKRSBPI-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?

The IUPAC name of 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole (CID 178119557) is 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole.

What is the SMILES notation for 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?

The canonical SMILES for 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is CC1CC(c2nncn2C)C1.O=C1c2cc(CCl)cc(C(F)(F)F)c2CN1c1cccc(C2CC2)c1.

What is the InChIKey of 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?

The InChIKey is KFPRECBSKRSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO.C8H13N3/c20-9-11-6-15-16(17(7-11)19(21,22)23)10-24(18(15)25)14-3-1-2-13(8-14)12-4-5-12;1-6-3-7(4-6)8-10-9-5-11(8)2/h1-3,6-8,12H,4-5,9-10H2;5-7H,3-4H2,1-2H3.

What are the key properties of 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole?

6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole has a molecular weight of 517.00 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole is sourced from PubChem (CID 178119557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).