4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione

C7H9F2N3S — CID 130682377

IUPAC4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione
SMILESFC1(F)CCC(n2cn[nH]c2=S)C1
InChIInChI=1S/C7H9F2N3S/c8-7(9)2-1-5(3-7)12-4-10-11-6(12)13/h4-5H,1-3H2,(H,11,13)
InChIKeyUZKHXJPWKMVEHI-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.30
Rot. Bonds1

About 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione

4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 130682377) has the molecular formula C7H9F2N3S and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione
PubChem CID130682377
Molecular FormulaC7H9F2N3S
Molecular Weight205.23 g/mol
Exact Mass205.05
IUPAC Name4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione
SMILESFC1(F)CCC(n2cn[nH]c2=S)C1
InChIInChI=1S/C7H9F2N3S/c8-7(9)2-1-5(3-7)12-4-10-11-6(12)13/h4-5H,1-3H2,(H,11,13)
InChIKeyUZKHXJPWKMVEHI-UHFFFAOYSA-N
XLogP2.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione (CID 130682377) is 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione is FC1(F)CCC(n2cn[nH]c2=S)C1.
What is the InChIKey of 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UZKHXJPWKMVEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3S/c8-7(9)2-1-5(3-7)12-4-10-11-6(12)13/h4-5H,1-3H2,(H,11,13).
What are the key properties of 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione?
4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 205.23 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclopentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130682377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).