3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C14H14Br2N6O2S2 — CID 4773949

About 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 4773949) has the molecular formula C14H14Br2N6O2S2 and a molecular weight of 522.25 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
• PubChem CID: 4773949
• Molecular Formula: C14H14Br2N6O2S2
• Molecular Weight: 522.25 g/mol
• Exact Mass: 519.90
• IUPAC Name: 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
• SMILES: CCn1c(SCn2nc(C)c([N+](=O)[O-])c2C)nnc1-c1cc(Br)c(Br)s1
• InChI: InChI=1S/C14H14Br2N6O2S2/c1-4-20-13(10-5-9(15)12(16)26-10)17-18-14(20)25-6-21-8(3)11(22(23)24)7(2)19-21/h5H,4,6H2,1-3H3
• InChIKey: DYMMGDFBVYPCPR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.25
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 4773949) is 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCn2nc(C)c([N+](=O)[O-])c2C)nnc1-c1cc(Br)c(Br)s1.

What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

The InChIKey is DYMMGDFBVYPCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N6O2S2/c1-4-20-13(10-5-9(15)12(16)26-10)17-18-14(20)25-6-21-8(3)11(22(23)24)7(2)19-21/h5H,4,6H2,1-3H3.

What are the key properties of 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole?

3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 522.25 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 4773949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).