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

C24H27N7 — CID 67869483

IUPAC5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC=CCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7/c1-5-6-11-21-25-23(24(2,3)4)28-31(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22-26-29-30-27-22/h5-10,12-15H,11,16H2,1-4H3,(H,26,27,29,30)
InChIKeyGUYKQMMPOBNDDE-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.59
Rot. Bonds6

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

5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67869483) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID67869483
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC=CCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H27N7/c1-5-6-11-21-25-23(24(2,3)4)28-31(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22-26-29-30-27-22/h5-10,12-15H,11,16H2,1-4H3,(H,26,27,29,30)
InChIKeyGUYKQMMPOBNDDE-UHFFFAOYSA-N
XLogP4.59
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.59
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-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-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67869723
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-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
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-[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-[(E)-but-2-enyl]-2-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201073
5-[(E)-but-2-enyl]-2-but-2-ynyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199724
5-[3-[4-[[3,5-bis[(E)-but-2-enyl]-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903694
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
2-[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]ethanethial
CID 19903802

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 67869483) is 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is CC=CCc1nc(C(C)(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is GUYKQMMPOBNDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7/c1-5-6-11-21-25-23(24(2,3)4)28-31(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22-26-29-30-27-22/h5-10,12-15H,11,16H2,1-4H3,(H,26,27,29,30).
What are the key properties of 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 413.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(5-but-2-enyl-3-tert-butyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67869483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).