1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione

C₅H₅F₃N₄S — CID 106215269

About 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione

1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione (PubChem CID 106215269) has the molecular formula C₅H₅F₃N₄S and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione.

Molecular Properties

• Compound Name: 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione
• PubChem CID: 106215269
• Molecular Formula: C₅H₅F₃N₄S
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.02
• IUPAC Name: 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione
• SMILES: FC(F)(F)C1(n2[nH]nnc2=S)CC1
• InChI: InChI=1S/C5H5F3N4S/c6-5(7,8)4(1-2-4)12-3(13)9-10-11-12/h1-2H2,(H,9,11,13)
• InChIKey: GQMLZVNVNXEHHU-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	210.18
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?

The IUPAC name of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione (CID 106215269) is 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione.

What is the SMILES notation for 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?

The canonical SMILES for 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione is FC(F)(F)C1(n2[nH]nnc2=S)CC1.

What is the InChIKey of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?

The InChIKey is GQMLZVNVNXEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4S/c6-5(7,8)4(1-2-4)12-3(13)9-10-11-12/h1-2H2,(H,9,11,13).

What are the key properties of 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione?

1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione has a molecular weight of 210.18 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(trifluoromethyl)cyclopropyl]-2H-tetrazole-5-thione is sourced from PubChem (CID 106215269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106215269 — identifiers, structure, computed properties (public domain)

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