5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole

C28H30N12S2 — CID 90034186

About 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole

5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole (PubChem CID 90034186) has the molecular formula C28H30N12S2 and a molecular weight of 598.77 g/mol. Its IUPAC name is 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole.

Molecular Properties

• Compound Name: 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole
• PubChem CID: 90034186
• Molecular Formula: C28H30N12S2
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.22
• IUPAC Name: 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole
• SMILES: CCn1nnc(-c2cnn(-c3cc(C)ccc3C)c2SSc2c(-c3nnn(CC)n3)cnn2-c2cc(C)ccc2C)n1
• InChI: InChI=1S/C28H30N12S2/c1-7-37-33-25(31-35-37)21-15-29-39(23-13-17(3)9-11-19(23)5)27(21)41-42-28-22(26-32-36-38(8-2)34-26)16-30-40(28)24-14-18(4)10-12-20(24)6/h9-16H,7-8H2,1-6H3
• InChIKey: WIKFJJMGROHXDE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 122.84 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole?

The IUPAC name of 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole (CID 90034186) is 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole.

What is the SMILES notation for 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole?

The canonical SMILES for 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole is CCn1nnc(-c2cnn(-c3cc(C)ccc3C)c2SSc2c(-c3nnn(CC)n3)cnn2-c2cc(C)ccc2C)n1.

What is the InChIKey of 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole?

The InChIKey is WIKFJJMGROHXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N12S2/c1-7-37-33-25(31-35-37)21-15-29-39(23-13-17(3)9-11-19(23)5)27(21)41-42-28-22(26-32-36-38(8-2)34-26)16-30-40(28)24-14-18(4)10-12-20(24)6/h9-16H,7-8H2,1-6H3.

What are the key properties of 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole?

5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole has a molecular weight of 598.77 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,5-dimethylphenyl)-5-[[1-(2,5-dimethylphenyl)-4-(2-ethyltetrazol-5-yl)pyrazol-5-yl]disulfanyl]pyrazol-4-yl]-2-ethyltetrazole is sourced from PubChem (CID 90034186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).