5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole

C22H27FN8 — CID 18995173

About 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole (PubChem CID 18995173) has the molecular formula C22H27FN8 and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18995173
• Molecular Formula: C22H27FN8
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.23
• IUPAC Name: 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(C(C)CC)n(Cc2ccc(-n3ccc(F)c3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C22H27FN8/c1-4-6-7-19-24-22(15(3)5-2)31(27-19)14-16-8-10-17(11-9-16)30-13-12-18(23)20(30)21-25-28-29-26-21/h8-13,15H,4-7,14H2,1-3H3,(H,25,26,28,29)
• InChIKey: WJJYHTHFKKQLHH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole (CID 18995173) is 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole.

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

The canonical SMILES for 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole is CCCCc1nc(C(C)CC)n(Cc2ccc(-n3ccc(F)c3-c3nn[nH]n3)cc2)n1.

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

The InChIKey is WJJYHTHFKKQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8/c1-4-6-7-19-24-22(15(3)5-2)31(27-19)14-16-8-10-17(11-9-16)30-13-12-18(23)20(30)21-25-28-29-26-21/h8-13,15H,4-7,14H2,1-3H3,(H,25,26,28,29).

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

5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole has a molecular weight of 422.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[(5-butan-2-yl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-fluoropyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18995173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).