5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine

C25H24N8S — CID 15291279

IUPAC5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
SMILESCCCCn1nc(/C=C/c2cccs2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C25H24N8S/c1-2-3-14-33-24(27-23(30-33)13-11-19-7-6-15-34-19)16-18-10-12-22(26-17-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-13,15,17H,2-3,14,16H2,1H3,(H,28,29,31,32)/b13-11+
InChIKeyXTKOSZSIMVLOHK-ACCUITESSA-N
MW468.59 g/mol
LogP5.14
Rot. Bonds9

About 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine

5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (PubChem CID 15291279) has the molecular formula C25H24N8S and a molecular weight of 468.59 g/mol. Its IUPAC name is 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

Molecular Properties

Compound Name5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
PubChem CID15291279
Molecular FormulaC25H24N8S
Molecular Weight468.59 g/mol
Exact Mass468.18
IUPAC Name5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
SMILESCCCCn1nc(/C=C/c2cccs2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C25H24N8S/c1-2-3-14-33-24(27-23(30-33)13-11-19-7-6-15-34-19)16-18-10-12-22(26-17-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-13,15,17H,2-3,14,16H2,1H3,(H,28,29,31,32)/b13-11+
InChIKeyXTKOSZSIMVLOHK-ACCUITESSA-N
XLogP5.14
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine with MolForge

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Related Compounds

5-[[2-butyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 20604698
5-[(5-ethyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701424
5-[(5-benzyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 18701272
5-[(5-cyclohexyl-2-propyl-1,2,4-triazol-3-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19383190
1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbothialdehyde
CID 19750419
5-[(3-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976461
5-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976156
5-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976756
5-[(5-butyl-3-ethyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976631
5-[(3-benzyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976374
5-[[5-butyl-3-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976231
5-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976574

Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
The IUPAC name of 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (CID 15291279) is 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.
What is the SMILES notation for 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
The canonical SMILES for 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is CCCCn1nc(/C=C/c2cccs2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
The InChIKey is XTKOSZSIMVLOHK-ACCUITESSA-N. The full InChI is InChI=1S/C25H24N8S/c1-2-3-14-33-24(27-23(30-33)13-11-19-7-6-15-34-19)16-18-10-12-22(26-17-18)20-8-4-5-9-21(20)25-28-31-32-29-25/h4-13,15,17H,2-3,14,16H2,1H3,(H,28,29,31,32)/b13-11+.
What are the key properties of 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?
5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine has a molecular weight of 468.59 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-triazol-3-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is sourced from PubChem (CID 15291279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).