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

C24H25N7 — CID 19903694

IUPAC5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESC/C=C/Cc1nc(C/C=C/C)n(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)n1
InChIInChI=1S/C24H25N7/c1-3-5-10-22-25-23(11-6-4-2)31(28-22)17-18-12-14-19(15-13-18)20-8-7-9-21(16-20)24-26-29-30-27-24/h3-9,12-16H,10-11,17H2,1-2H3,(H,26,27,29,30)/b5-3+,6-4+
InChIKeyXWMCTIXYOPSTKO-GGWOSOGESA-N
MW411.51 g/mol
LogP4.41
Rot. Bonds8

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

5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903694) has the molecular formula C24H25N7 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903694
Molecular FormulaC24H25N7
Molecular Weight411.51 g/mol
Exact Mass411.22
IUPAC Name5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESC/C=C/Cc1nc(C/C=C/C)n(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)n1
InChIInChI=1S/C24H25N7/c1-3-5-10-22-25-23(11-6-4-2)31(28-22)17-18-12-14-19(15-13-18)20-8-7-9-21(16-20)24-26-29-30-27-24/h3-9,12-16H,10-11,17H2,1-2H3,(H,26,27,29,30)/b5-3+,6-4+
InChIKeyXWMCTIXYOPSTKO-GGWOSOGESA-N
XLogP4.41
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[[4-[[5-but-2-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54022617
5-[3-[4-[(5-but-1-enyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 54396042
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
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-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
3-[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 19904116
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802
5-[2-[[4-[[5-but-2-enyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 54296830
5-but-1-enyl-2-but-3-enyl-4-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199952

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903694) is 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is C/C=C/Cc1nc(C/C=C/C)n(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)n1.
What is the InChIKey of 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is XWMCTIXYOPSTKO-GGWOSOGESA-N. The full InChI is InChI=1S/C24H25N7/c1-3-5-10-22-25-23(11-6-4-2)31(28-22)17-18-12-14-19(15-13-18)20-8-7-9-21(16-20)24-26-29-30-27-24/h3-9,12-16H,10-11,17H2,1-2H3,(H,26,27,29,30)/b5-3+,6-4+.
What are the key properties of 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 411.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).