5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

C22H23ClN6S — CID 14952938

IUPAC5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN6S/c1-2-3-10-21-24-14-18(29(21)15-16-7-4-5-9-20(16)23)12-17(22-25-27-28-26-22)13-19-8-6-11-30-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,25,26,27,28)/b17-12+
InChIKeyMAZDSKSJGJGTSK-SFQUDFHCSA-N
MW438.99 g/mol
LogP5.29
Rot. Bonds9

About 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole

5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (PubChem CID 14952938) has the molecular formula C22H23ClN6S and a molecular weight of 438.99 g/mol. Its IUPAC name is 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
PubChem CID14952938
Molecular FormulaC22H23ClN6S
Molecular Weight438.99 g/mol
Exact Mass438.14
IUPAC Name5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN6S/c1-2-3-10-21-24-14-18(29(21)15-16-7-4-5-9-20(16)23)12-17(22-25-27-28-26-22)13-19-8-6-11-30-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,25,26,27,28)/b17-12+
InChIKeyMAZDSKSJGJGTSK-SFQUDFHCSA-N
XLogP5.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.99
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The IUPAC name of 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (CID 14952938) is 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is CCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl.
What is the InChIKey of 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The InChIKey is MAZDSKSJGJGTSK-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H23ClN6S/c1-2-3-10-21-24-14-18(29(21)15-16-7-4-5-9-20(16)23)12-17(22-25-27-28-26-22)13-19-8-6-11-30-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,25,26,27,28)/b17-12+.
What are the key properties of 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole has a molecular weight of 438.99 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is sourced from PubChem (CID 14952938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).