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

C27H27F3N8 — CID 18994718

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

5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (PubChem CID 18994718) has the molecular formula C27H27F3N8 and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18994718
• Molecular Formula: C27H27F3N8
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.23
• IUPAC Name: 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2ccc(C(F)(F)F)c2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H27F3N8/c1-2-3-9-24-31-23(15-12-19-7-5-4-6-8-19)34-38(24)18-20-10-13-21(14-11-20)37-17-16-22(27(28,29)30)25(37)26-32-35-36-33-26/h4-8,10-11,13-14,16-17H,2-3,9,12,15,18H2,1H3,(H,32,33,35,36)
• InChIKey: MZCZWAOYKPTCOR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (CID 18994718) is 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

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

The canonical SMILES for 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2ccc(C(F)(F)F)c2-c2nn[nH]n2)cc1.

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

The InChIKey is MZCZWAOYKPTCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8/c1-2-3-9-24-31-23(15-12-19-7-5-4-6-8-19)34-38(24)18-20-10-13-21(14-11-20)37-17-16-22(27(28,29)30)25(37)26-32-35-36-33-26/h4-8,10-11,13-14,16-17H,2-3,9,12,15,18H2,1H3,(H,32,33,35,36).

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

5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole has a molecular weight of 520.56 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[[5-butyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).