5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

C26H27BrN8 — CID 18994844

About 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole

5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 18994844) has the molecular formula C26H27BrN8 and a molecular weight of 531.46 g/mol. Its IUPAC name is 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18994844
• Molecular Formula: C26H27BrN8
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.15
• IUPAC Name: 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2c(Br)ccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H27BrN8/c1-2-3-9-25-28-24(17-12-19-7-5-4-6-8-19)31-34(25)18-20-10-13-21(14-11-20)35-22(15-16-23(35)27)26-29-32-33-30-26/h4-8,10-11,13-16H,2-3,9,12,17-18H2,1H3,(H,29,30,32,33)
• InChIKey: XVVVMWNGVVCFGL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?

The IUPAC name of 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 18994844) is 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

What is the SMILES notation for 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?

The canonical SMILES for 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2c(Br)ccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?

The InChIKey is XVVVMWNGVVCFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN8/c1-2-3-9-25-28-24(17-12-19-7-5-4-6-8-19)31-34(25)18-20-10-13-21(14-11-20)35-22(15-16-23(35)27)26-29-32-33-30-26/h4-8,10-11,13-16H,2-3,9,12,17-18H2,1H3,(H,29,30,32,33).

What are the key properties of 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole?

5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 531.46 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-bromo-1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).