1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole

C22H22Cl2N6S — CID 177484098

About 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole

1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole (PubChem CID 177484098) has the molecular formula C22H22Cl2N6S and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole.

Molecular Properties

• Compound Name: 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole
• PubChem CID: 177484098
• Molecular Formula: C22H22Cl2N6S
• Molecular Weight: 473.43 g/mol
• Exact Mass: 472.10
• IUPAC Name: 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole
• SMILES: CCCCc1ncc(/C=C(\Cc2cccs2)n2cnnn2)n1Cc1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H22Cl2N6S/c1-2-3-9-21-25-13-18(29(21)14-16-6-4-8-20(23)22(16)24)11-17(30-15-26-27-28-30)12-19-7-5-10-31-19/h4-8,10-11,13,15H,2-3,9,12,14H2,1H3/b17-11+
• InChIKey: AEHZGYIUHDHONU-GZTJUZNOSA-N
• XLogP: 5.87
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole?

The IUPAC name of 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole (CID 177484098) is 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole.

What is the SMILES notation for 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole?

The canonical SMILES for 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole is CCCCc1ncc(/C=C(\Cc2cccs2)n2cnnn2)n1Cc1cccc(Cl)c1Cl.

What is the InChIKey of 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole?

The InChIKey is AEHZGYIUHDHONU-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H22Cl2N6S/c1-2-3-9-21-25-13-18(29(21)14-16-6-4-8-20(23)22(16)24)11-17(30-15-26-27-28-30)12-19-7-5-10-31-19/h4-8,10-11,13,15H,2-3,9,12,14H2,1H3/b17-11+.

What are the key properties of 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole?

1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole has a molecular weight of 473.43 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-1-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]tetrazole is sourced from PubChem (CID 177484098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).