1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone

C28H25N7O — CID 19904054

IUPAC1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
SMILESCC/C=C/c1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H25N7O/c1-2-3-13-26-29-28(25(36)18-20-9-5-4-6-10-20)32-35(26)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-30-33-34-31-27/h3-17H,2,18-19H2,1H3,(H,30,31,33,34)/b13-3+
InChIKeyJQAOVXDSYTXYJV-QLKAYGNNSA-N
MW475.56 g/mol
LogP5.02
Rot. Bonds9

About 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone

1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone (PubChem CID 19904054) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
PubChem CID19904054
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC Name1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
SMILESCC/C=C/c1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H25N7O/c1-2-3-13-26-29-28(25(36)18-20-9-5-4-6-10-20)32-35(26)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-30-33-34-31-27/h3-17H,2,18-19H2,1H3,(H,30,31,33,34)/b13-3+
InChIKeyJQAOVXDSYTXYJV-QLKAYGNNSA-N
XLogP5.02
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19903830
5-[2-[4-[[5-[(E)-but-1-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903685
2-benzoyl-5-[(E)-but-1-enyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200607
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 54405370
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
5-but-1-enyl-2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200536
5-[2-[4-[[5-[(E)-but-1-enyl]-3-(2-cyclohexylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903931
1-[5-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903425
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
5-[(E)-but-1-enyl]-2-but-3-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 173278309
2-butan-2-yl-5-but-1-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70200869
5-[2-[[4-[(5-but-1-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54400233

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone (CID 19904054) is 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone is CC/C=C/c1nc(C(=O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
The InChIKey is JQAOVXDSYTXYJV-QLKAYGNNSA-N. The full InChI is InChI=1S/C28H25N7O/c1-2-3-13-26-29-28(25(36)18-20-9-5-4-6-10-20)32-35(26)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-30-33-34-31-27/h3-17H,2,18-19H2,1H3,(H,30,31,33,34)/b13-3+.
What are the key properties of 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone?
1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone has a molecular weight of 475.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-but-1-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone is sourced from PubChem (CID 19904054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).