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

C26H21N7 — CID 19750469

IUPAC5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC#CCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H21N7/c1-2-3-17-33-24(27-25(30-33)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)26-28-31-32-29-26/h4-16H,17-18H2,1H3,(H,28,29,31,32)
InChIKeyNBZGURSHGJIYEL-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.41
Rot. Bonds6

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

5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750469) has the molecular formula C26H21N7 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19750469
Molecular FormulaC26H21N7
Molecular Weight431.50 g/mol
Exact Mass431.19
IUPAC Name5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC#CCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H21N7/c1-2-3-17-33-24(27-25(30-33)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)26-28-31-32-29-26/h4-16H,17-18H2,1H3,(H,28,29,31,32)
InChIKeyNBZGURSHGJIYEL-UHFFFAOYSA-N
XLogP4.41
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole 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

5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
5-[2-[4-[(5-propoxy-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750479
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-but-2-ynyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199827
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
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
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
5-[2-[4-[[5-(1,1-dipropoxypropyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67917530
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
2-[(3-phenyl-5-propyl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976675
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19750469) is 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is CC#CCn1nc(-c2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is NBZGURSHGJIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7/c1-2-3-17-33-24(27-25(30-33)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)26-28-31-32-29-26/h4-16H,17-18H2,1H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 431.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2-but-2-ynyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).