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

C22H22ClFN6S — CID 54249683

IUPAC5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1nc(F)c(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H22ClFN6S/c1-2-3-10-20-25-21(24)19(30(20)14-15-7-4-5-9-18(15)23)13-16(22-26-28-29-27-22)12-17-8-6-11-31-17/h4-9,11,13H,2-3,10,12,14H2,1H3,(H,26,27,28,29)
InChIKeyQVWIHKQJTGAKND-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.42
Rot. Bonds9

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

5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (PubChem CID 54249683) has the molecular formula C22H22ClFN6S and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
PubChem CID54249683
Molecular FormulaC22H22ClFN6S
Molecular Weight456.98 g/mol
Exact Mass456.13
IUPAC Name5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1nc(F)c(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C22H22ClFN6S/c1-2-3-10-20-25-21(24)19(30(20)14-15-7-4-5-9-18(15)23)13-16(22-26-28-29-27-22)12-17-8-6-11-31-17/h4-9,11,13H,2-3,10,12,14H2,1H3,(H,26,27,28,29)
InChIKeyQVWIHKQJTGAKND-UHFFFAOYSA-N
XLogP5.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The IUPAC name of 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole (CID 54249683) is 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is CCCCc1nc(F)c(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl.
What is the InChIKey of 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
The InChIKey is QVWIHKQJTGAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6S/c1-2-3-10-20-25-21(24)19(30(20)14-15-7-4-5-9-18(15)23)13-16(22-26-28-29-27-22)12-17-8-6-11-31-17/h4-9,11,13H,2-3,10,12,14H2,1H3,(H,26,27,28,29).
What are the key properties of 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole?
5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole has a molecular weight of 456.98 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole is sourced from PubChem (CID 54249683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).