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

C25H27N7O — CID 19750382

IUPAC1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
SMILESC/C=C/Cn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H27N7O/c1-3-5-11-22(33)25-26-23(32(29-25)16-6-4-2)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h4,6-10,12-15H,3,5,11,16-17H2,1-2H3,(H,27,28,30,31)/b6-4+
InChIKeyJNZBMFFLOJSGOU-GQCTYLIASA-N
MW441.54 g/mol
LogP4.66
Rot. Bonds10

About 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

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 (PubChem CID 19750382) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
PubChem CID19750382
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-[1-[(E)-but-2-enyl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
SMILESC/C=C/Cn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H27N7O/c1-3-5-11-22(33)25-26-23(32(29-25)16-6-4-2)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h4,6-10,12-15H,3,5,11,16-17H2,1-2H3,(H,27,28,30,31)/b6-4+
InChIKeyJNZBMFFLOJSGOU-GQCTYLIASA-N
XLogP4.66
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.66
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
5-[2-[4-[[2-[(E)-but-2-enyl]-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19749906
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 18700905
5-[2-[4-[[2-[(E)-but-2-enyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750281
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-butan-2-yl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19903522
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
1-[1-pentyl-5-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 18701154
N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917661
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19976617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/Cn1nc(C(=O)CCCC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 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?
The InChIKey is JNZBMFFLOJSGOU-GQCTYLIASA-N. The full InChI is InChI=1S/C25H27N7O/c1-3-5-11-22(33)25-26-23(32(29-25)16-6-4-2)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-27-30-31-28-24/h4,6-10,12-15H,3,5,11,16-17H2,1-2H3,(H,27,28,30,31)/b6-4+.
What are the key properties of 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?
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 has a molecular weight of 441.54 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19750382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).