4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

C32H46Cl3F3N12O4 — CID 173437792

About 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one

4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 173437792) has the molecular formula C32H46Cl3F3N12O4 and a molecular weight of 826.15 g/mol. Its IUPAC name is 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

• Compound Name: 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
• PubChem CID: 173437792
• Molecular Formula: C32H46Cl3F3N12O4
• Molecular Weight: 826.15 g/mol
• Exact Mass: 824.28
• IUPAC Name: 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
• SMILES: CC(C)(CCl)C(=O)Cn1cncn1.CC(C)(CF)C(=O)Cn1cncn1.CC(CCl)(CCl)C(=O)Cn1cncn1.CC(CF)(CF)C(=O)Cn1cncn1
• InChI: InChI=1S/C8H11Cl2N3O.C8H12ClN3O.C8H11F2N3O.C8H12FN3O/c1-8(3-9,4-10)7(14)2-13-6-11-5-12-13;1-8(2,4-9)7(13)3-12-6-10-5-11-12;1-8(3-9,4-10)7(14)2-13-6-11-5-12-13;1-8(2,4-9)7(13)3-12-6-10-5-11-12/h5-6H,2-4H2,1H3;5-6H,3-4H2,1-2H3;5-6H,2-4H2,1H3;5-6H,3-4H2,1-2H3
• InChIKey: CDRFJMIEJQRPIP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 191.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.15
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?

The IUPAC name of 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 173437792) is 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one.

What is the SMILES notation for 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?

The canonical SMILES for 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(CCl)C(=O)Cn1cncn1.CC(C)(CF)C(=O)Cn1cncn1.CC(CCl)(CCl)C(=O)Cn1cncn1.CC(CF)(CF)C(=O)Cn1cncn1.

What is the InChIKey of 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?

The InChIKey is CDRFJMIEJQRPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O.C8H12ClN3O.C8H11F2N3O.C8H12FN3O/c1-8(3-9,4-10)7(14)2-13-6-11-5-12-13;1-8(2,4-9)7(13)3-12-6-10-5-11-12;1-8(3-9,4-10)7(14)2-13-6-11-5-12-13;1-8(2,4-9)7(13)3-12-6-10-5-11-12/h5-6H,2-4H2,1H3;5-6H,3-4H2,1-2H3;5-6H,2-4H2,1H3;5-6H,3-4H2,1-2H3.

What are the key properties of 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one?

4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 826.15 g/mol, XLogP of 4.08, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 173437792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).