1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C24H25N5OS — CID 4036289

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 4036289) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
• PubChem CID: 4036289
• Molecular Formula: C24H25N5OS
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.18
• IUPAC Name: 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(C)cc3C)c2C)cc1
• InChI: InChI=1S/C24H25N5OS/c1-15-6-9-20(10-7-15)28-18(4)13-21(19(28)5)23(30)14-31-24-25-26-27-29(24)22-11-8-16(2)12-17(22)3/h6-13H,14H2,1-5H3
• InChIKey: RKPXXXTWUKZJCO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 65.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 4036289) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nnnn3-c3ccc(C)cc3C)c2C)cc1.

What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

The InChIKey is RKPXXXTWUKZJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-15-6-9-20(10-7-15)28-18(4)13-21(19(28)5)23(30)14-31-24-25-26-27-29(24)22-11-8-16(2)12-17(22)3/h6-13H,14H2,1-5H3.

What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 431.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 4036289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).