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

C23H23N7O — CID 54405370

IUPAC1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCC=CCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23N7O/c1-3-5-10-21-24-23(20(31)4-2)27-30(21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22-25-28-29-26-22/h3,5-9,11-14H,4,10,15H2,1-2H3,(H,25,26,28,29)
InChIKeyVQHVIRNKSMMOOT-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.88
Rot. Bonds8

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

1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one (PubChem CID 54405370) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
PubChem CID54405370
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCC=CCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23N7O/c1-3-5-10-21-24-23(20(31)4-2)27-30(21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22-25-28-29-26-22/h3,5-9,11-14H,4,10,15H2,1-2H3,(H,25,26,28,29)
InChIKeyVQHVIRNKSMMOOT-UHFFFAOYSA-N
XLogP3.88
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 54181667
5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 67869483
5-[2-[4-[[5-[(E)-but-2-enyl]-3-methoxy-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903639
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-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19750382
5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67869723
1-[5-(2-methylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 19903830
1-[5-propyl-1-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976407
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
1-[5-pentyl-1-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976250

Frequently Asked Questions

What is the IUPAC name of 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The IUPAC name of 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) is 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one is CC=CCc1nc(C(=O)CC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
The InChIKey is VQHVIRNKSMMOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-3-5-10-21-24-23(20(31)4-2)27-30(21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)22-25-28-29-26-22/h3,5-9,11-14H,4,10,15H2,1-2H3,(H,25,26,28,29).
What are the key properties of 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one?
1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one has a molecular weight of 413.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-but-2-enyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one is sourced from PubChem (CID 54405370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).