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

C25H34N8 — CID 18994852

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

5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (PubChem CID 18994852) has the molecular formula C25H34N8 and a molecular weight of 446.60 g/mol. Its IUPAC name is 5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18994852
• Molecular Formula: C25H34N8
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.29
• IUPAC Name: 5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(CCC)nn1Cc1ccc(-n2ccc(C(C)(C)C)c2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H34N8/c1-6-8-10-22-26-21(9-7-2)29-33(22)17-18-11-13-19(14-12-18)32-16-15-20(25(3,4)5)23(32)24-27-30-31-28-24/h11-16H,6-10,17H2,1-5H3,(H,27,28,30,31)
• InChIKey: HONHEIQFEMAIGR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole (CID 18994852) is 5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole.

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

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

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

The InChIKey is HONHEIQFEMAIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8/c1-6-8-10-22-26-21(9-7-2)29-33(22)17-18-11-13-19(14-12-18)32-16-15-20(25(3,4)5)23(32)24-27-30-31-28-24/h11-16H,6-10,17H2,1-5H3,(H,27,28,30,31).

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

5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole has a molecular weight of 446.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-1-[4-[(5-butyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).