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

C24H26F6N8 — CID 18994797

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

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (PubChem CID 18994797) has the molecular formula C24H26F6N8 and a molecular weight of 540.52 g/mol. Its IUPAC name is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
• PubChem CID: 18994797
• Molecular Formula: C24H26F6N8
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.22
• IUPAC Name: 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole
• SMILES: CCCCc1nc(CCCC)n(Cc2ccc(-n3c(C(F)(F)F)cc(C(F)(F)F)c3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C24H26F6N8/c1-3-5-7-19-31-20(8-6-4-2)37(34-19)14-15-9-11-16(12-10-15)38-18(24(28,29)30)13-17(23(25,26)27)21(38)22-32-35-36-33-22/h9-13H,3-8,14H2,1-2H3,(H,32,33,35,36)
• InChIKey: ZLKQZXXHFTZJIB-UHFFFAOYSA-N
• XLogP: 6.02
• 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	540.52
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole (CID 18994797) is 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole.

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

The canonical SMILES for 5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is CCCCc1nc(CCCC)n(Cc2ccc(-n3c(C(F)(F)F)cc(C(F)(F)F)c3-c3nn[nH]n3)cc2)n1.

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

The InChIKey is ZLKQZXXHFTZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N8/c1-3-5-7-19-31-20(8-6-4-2)37(34-19)14-15-9-11-16(12-10-15)38-18(24(28,29)30)13-17(23(25,26)27)21(38)22-32-35-36-33-22/h9-13H,3-8,14H2,1-2H3,(H,32,33,35,36).

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

5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole has a molecular weight of 540.52 g/mol, XLogP of 6.02, 10 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-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-3,5-bis(trifluoromethyl)pyrrol-2-yl]-2H-tetrazole is sourced from PubChem (CID 18994797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).