5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole

C23H30N8 — CID 18994993

About 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole

5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole (PubChem CID 18994993) has the molecular formula C23H30N8 and a molecular weight of 418.55 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18994993
• Molecular Formula: C23H30N8
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.26
• IUPAC Name: 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole
• SMILES: CCCc1nc(CCC)n(Cc2ccc(-n3ccc(C(C)C)c3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C23H30N8/c1-5-7-20-24-21(8-6-2)31(27-20)15-17-9-11-18(12-10-17)30-14-13-19(16(3)4)22(30)23-25-28-29-26-23/h9-14,16H,5-8,15H2,1-4H3,(H,25,26,28,29)
• InChIKey: KAQBUBOTWMWGCG-UHFFFAOYSA-N
• XLogP: 4.33
• 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	418.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole (CID 18994993) is 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole.

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

The canonical SMILES for 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole is CCCc1nc(CCC)n(Cc2ccc(-n3ccc(C(C)C)c3-c3nn[nH]n3)cc2)n1.

What is the InChIKey of 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole?

The InChIKey is KAQBUBOTWMWGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8/c1-5-7-20-24-21(8-6-2)31(27-20)15-17-9-11-18(12-10-17)30-14-13-19(16(3)4)22(30)23-25-28-29-26-23/h9-14,16H,5-8,15H2,1-4H3,(H,25,26,28,29).

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

5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole has a molecular weight of 418.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[(3,5-dipropyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-propan-2-ylpyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).