1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane

C111H140ClF2N27O2 — CID 160885299

About 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane

1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane (PubChem CID 160885299) has the molecular formula C111H140ClF2N27O2 and a molecular weight of 1957.98 g/mol. Its IUPAC name is 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane.

Molecular Properties

• Compound Name: 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane
• PubChem CID: 160885299
• Molecular Formula: C111H140ClF2N27O2
• Molecular Weight: 1957.98 g/mol
• Exact Mass: 1956.13
• IUPAC Name: 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane
• SMILES: CC(C)(C)c1ccn(Cc2ccccc2)n1.CC(C)(C)c1ncn(-c2cccc(F)c2)n1.CC(C)(C)c1ncn(-c2ccccn2)n1.CC(C)c1ncn(-c2cccc(Cl)c2)n1.CCC.COc1cccc(-n2cnc(C(C)C)n2)c1.COc1ccccc1-n1cnc(C(C)(C)C)n1.Cc1cccc(-n2cnc(C(C)C)n2)c1.Cc1cccc(-n2nc(C(C)(C)C)nc2C)c1.Cc1ncnn1-c1ccc(F)cc1
• InChI: InChI=1S/C14H19N3.C14H18N2.C13H17N3O.C12H14FN3.C12H15N3O.C12H15N3.C11H12ClN3.C11H14N4.C9H8FN3.C3H8/c1-10-7-6-8-12(9-10)17-11(2)15-13(16-17)14(3,4)5;1-14(2,3)13-9-10-16(15-13)11-12-7-5-4-6-8-12;1-13(2,3)12-14-9-16(15-12)10-7-5-6-8-11(10)17-4;1-12(2,3)11-14-8-16(15-11)10-6-4-5-9(13)7-10;1-9(2)12-13-8-15(14-12)10-5-4-6-11(7-10)16-3;1-9(2)12-13-8-15(14-12)11-6-4-5-10(3)7-11;1-8(2)11-13-7-15(14-11)10-5-3-4-9(12)6-10;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-7-11-6-12-13(7)9-4-2-8(10)3-5-9;1-3-2/h6-9H,1-5H3;4-10H,11H2,1-3H3;5-9H,1-4H3;4-8H,1-3H3;4-9H,1-3H3;4-9H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;2-6H,1H3;3H2,1-2H3
• InChIKey: SNOCRFARXUCLHA-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 294.85 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.98
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane?

The IUPAC name of 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane (CID 160885299) is 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane.

What is the SMILES notation for 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane?

The canonical SMILES for 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane is CC(C)(C)c1ccn(Cc2ccccc2)n1.CC(C)(C)c1ncn(-c2cccc(F)c2)n1.CC(C)(C)c1ncn(-c2ccccn2)n1.CC(C)c1ncn(-c2cccc(Cl)c2)n1.CCC.COc1cccc(-n2cnc(C(C)C)n2)c1.COc1ccccc1-n1cnc(C(C)(C)C)n1.Cc1cccc(-n2cnc(C(C)C)n2)c1.Cc1cccc(-n2nc(C(C)(C)C)nc2C)c1.Cc1ncnn1-c1ccc(F)cc1.

What is the InChIKey of 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane?

The InChIKey is SNOCRFARXUCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.C14H18N2.C13H17N3O.C12H14FN3.C12H15N3O.C12H15N3.C11H12ClN3.C11H14N4.C9H8FN3.C3H8/c1-10-7-6-8-12(9-10)17-11(2)15-13(16-17)14(3,4)5;1-14(2,3)13-9-10-16(15-13)11-12-7-5-4-6-8-12;1-13(2,3)12-14-9-16(15-12)10-7-5-6-8-11(10)17-4;1-12(2,3)11-14-8-16(15-11)10-6-4-5-9(13)7-10;1-9(2)12-13-8-15(14-12)10-5-4-6-11(7-10)16-3;1-9(2)12-13-8-15(14-12)11-6-4-5-10(3)7-11;1-8(2)11-13-7-15(14-11)10-5-3-4-9(12)6-10;1-11(2,3)10-13-8-15(14-10)9-6-4-5-7-12-9;1-7-11-6-12-13(7)9-4-2-8(10)3-5-9;1-3-2/h6-9H,1-5H3;4-10H,11H2,1-3H3;5-9H,1-4H3;4-8H,1-3H3;4-9H,1-3H3;4-9H,1-3H3;3-8H,1-2H3;4-8H,1-3H3;2-6H,1H3;3H2,1-2H3.

What are the key properties of 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane?

1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane has a molecular weight of 1957.98 g/mol, XLogP of 24.92, 15 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-tert-butylpyrazole;3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole;3-tert-butyl-1-(2-methoxyphenyl)-1,2,4-triazole;3-tert-butyl-5-methyl-1-(3-methylphenyl)-1,2,4-triazole;2-(3-tert-butyl-1,2,4-triazol-1-yl)pyridine;1-(3-chlorophenyl)-3-propan-2-yl-1,2,4-triazole;1-(4-fluorophenyl)-5-methyl-1,2,4-triazole;1-(3-methoxyphenyl)-3-propan-2-yl-1,2,4-triazole;1-(3-methylphenyl)-3-propan-2-yl-1,2,4-triazole;propane is sourced from PubChem (CID 160885299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).