1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile

C23H27N9 — CID 18994814

About 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile

1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile (PubChem CID 18994814) has the molecular formula C23H27N9 and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile
• PubChem CID: 18994814
• Molecular Formula: C23H27N9
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.24
• IUPAC Name: 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile
• SMILES: CCCCc1nc(C(C)CC)nn1Cc1ccc(-n2ccc(C#N)c2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C23H27N9/c1-4-6-7-20-25-22(16(3)5-2)28-32(20)15-17-8-10-19(11-9-17)31-13-12-18(14-24)21(31)23-26-29-30-27-23/h8-13,16H,4-7,15H2,1-3H3,(H,26,27,29,30)
• InChIKey: AGHMYSDVKOYURG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile (CID 18994814) is 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile.

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

The canonical SMILES for 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile is CCCCc1nc(C(C)CC)nn1Cc1ccc(-n2ccc(C#N)c2-c2nn[nH]n2)cc1.

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

The InChIKey is AGHMYSDVKOYURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9/c1-4-6-7-20-25-22(16(3)5-2)28-32(20)15-17-8-10-19(11-9-17)31-13-12-18(14-24)21(31)23-26-29-30-27-23/h8-13,16H,4-7,15H2,1-3H3,(H,26,27,29,30).

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

1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile has a molecular weight of 429.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyrrole-3-carbonitrile is sourced from PubChem (CID 18994814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).