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

C22H23N7O2S — CID 67833616

IUPAC5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2ccsc2)c2nn[nH]n2)n1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H23N7O2S/c1-2-3-8-21-23-13-19(28(21)14-17-6-4-5-7-20(17)29(30)31)12-18(22-24-26-27-25-22)11-16-9-10-32-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,24,25,26,27)/b18-12+
InChIKeyHKKBHDYYCHPQNB-LDADJPATSA-N
MW449.54 g/mol
LogP4.54
Rot. Bonds10

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

5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole (PubChem CID 67833616) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole
PubChem CID67833616
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole
SMILESCCCCc1ncc(/C=C(\Cc2ccsc2)c2nn[nH]n2)n1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H23N7O2S/c1-2-3-8-21-23-13-19(28(21)14-17-6-4-5-7-20(17)29(30)31)12-18(22-24-26-27-25-22)11-16-9-10-32-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,24,25,26,27)/b18-12+
InChIKeyHKKBHDYYCHPQNB-LDADJPATSA-N
XLogP4.54
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833618
2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol
CID 54396273
5-[(E)-1-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833640
5-[(E)-1-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833531
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
2-butyl-5-nitro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 19087870
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde
CID 86746474
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
2-butyl-1-[(2-chlorophenyl)methyl]-N,N-dimethyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carboxamide
CID 67834604
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole?
The IUPAC name of 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole (CID 67833616) is 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole is CCCCc1ncc(/C=C(\Cc2ccsc2)c2nn[nH]n2)n1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole?
The InChIKey is HKKBHDYYCHPQNB-LDADJPATSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-2-3-8-21-23-13-19(28(21)14-17-6-4-5-7-20(17)29(30)31)12-18(22-24-26-27-25-22)11-16-9-10-32-15-16/h4-7,9-10,12-13,15H,2-3,8,11,14H2,1H3,(H,24,25,26,27)/b18-12+.
What are the key properties of 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole?
5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole has a molecular weight of 449.54 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole is sourced from PubChem (CID 67833616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).