4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

C6H6F3N3S — CID 106215154

IUPAC4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)C1(n2cn[nH]c2=S)CC1
InChIInChI=1S/C6H6F3N3S/c7-6(8,9)5(1-2-5)12-3-10-11-4(12)13/h3H,1-2H2,(H,11,13)
InChIKeyKDOPUXGRMDOLGK-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.99
Rot. Bonds1

About 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 106215154) has the molecular formula C6H6F3N3S and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID106215154
Molecular FormulaC6H6F3N3S
Molecular Weight209.20 g/mol
Exact Mass209.02
IUPAC Name4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)C1(n2cn[nH]c2=S)CC1
InChIInChI=1S/C6H6F3N3S/c7-6(8,9)5(1-2-5)12-3-10-11-4(12)13/h3H,1-2H2,(H,11,13)
InChIKeyKDOPUXGRMDOLGK-UHFFFAOYSA-N
XLogP1.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 63227138
CID 63227138
CID 106215365
CID 106215365
CID 106290329
CID 106290329
CID 130680083
CID 130680083
CID 116192320
CID 116192320

Frequently Asked Questions

What is the IUPAC name of 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 106215154) is 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)C1(n2cn[nH]c2=S)CC1.
What is the InChIKey of 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KDOPUXGRMDOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3S/c7-6(8,9)5(1-2-5)12-3-10-11-4(12)13/h3H,1-2H2,(H,11,13).
What are the key properties of 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 209.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106215154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).