1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole

C48H51Cl4F4N11O — CID 162218819

About 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole

1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole (PubChem CID 162218819) has the molecular formula C48H51Cl4F4N11O and a molecular weight of 1015.82 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole
• PubChem CID: 162218819
• Molecular Formula: C48H51Cl4F4N11O
• Molecular Weight: 1015.82 g/mol
• Exact Mass: 1013.30
• IUPAC Name: 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole
• SMILES: CC(C)c1cc(Cl)ccc1-n1cc(C(F)(F)F)cn1.CC(C)c1cc(Cl)ccc1-n1cc(O)nn1.Cc1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1
• InChI: InChI=1S/C13H12ClF3N2.C12H13ClFN3.C12H14ClN3.C11H12ClN3O/c1-8(2)11-5-10(14)3-4-12(11)19-7-9(6-18-19)13(15,16)17;1-7(2)11-10(5-4-9(13)12(11)14)17-6-8(3)15-16-17;1-8(2)11-6-10(13)4-5-12(11)16-7-9(3)14-15-16;1-7(2)9-5-8(12)3-4-10(9)15-6-11(16)13-14-15/h3-8H,1-2H3;4-7H,1-3H3;4-8H,1-3H3;3-7,16H,1-2H3
• InChIKey: ZTVNSPYVCFFBRH-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 130.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.82
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole?

The IUPAC name of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole (CID 162218819) is 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole.

What is the SMILES notation for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole?

The canonical SMILES for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole is CC(C)c1cc(Cl)ccc1-n1cc(C(F)(F)F)cn1.CC(C)c1cc(Cl)ccc1-n1cc(O)nn1.Cc1cn(-c2ccc(Cl)c(F)c2C(C)C)nn1.Cc1cn(-c2ccc(Cl)cc2C(C)C)nn1.

What is the InChIKey of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole?

The InChIKey is ZTVNSPYVCFFBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2.C12H13ClFN3.C12H14ClN3.C11H12ClN3O/c1-8(2)11-5-10(14)3-4-12(11)19-7-9(6-18-19)13(15,16)17;1-7(2)11-10(5-4-9(13)12(11)14)17-6-8(3)15-16-17;1-8(2)11-6-10(13)4-5-12(11)16-7-9(3)14-15-16;1-7(2)9-5-8(12)3-4-10(9)15-6-11(16)13-14-15/h3-8H,1-2H3;4-7H,1-3H3;4-8H,1-3H3;3-7,16H,1-2H3.

What are the key properties of 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole?

1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 1015.82 g/mol, XLogP of 14.26, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)-4-methyltriazole;1-(4-chloro-2-propan-2-ylphenyl)triazol-4-ol;1-(4-chloro-2-propan-2-ylphenyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162218819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).