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

C5H7F2N3S — CID 130680083

IUPAC4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)CCn1cn[nH]c1=S
InChIInChI=1S/C5H7F2N3S/c6-4(7)1-2-10-3-8-9-5(10)11/h3-4H,1-2H2,(H,9,11)
InChIKeyVZXUHVJNIWYNJT-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.60
Rot. Bonds3

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

4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 130680083) has the molecular formula C5H7F2N3S and a molecular weight of 179.20 g/mol. Its IUPAC name is 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID130680083
Molecular FormulaC5H7F2N3S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)CCn1cn[nH]c1=S
InChIInChI=1S/C5H7F2N3S/c6-4(7)1-2-10-3-8-9-5(10)11/h3-4H,1-2H2,(H,9,11)
InChIKeyVZXUHVJNIWYNJT-UHFFFAOYSA-N
XLogP1.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.60
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-difluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione (CID 130680083) is 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione is FC(F)CCn1cn[nH]c1=S.
What is the InChIKey of 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VZXUHVJNIWYNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3S/c6-4(7)1-2-10-3-8-9-5(10)11/h3-4H,1-2H2,(H,9,11).
What are the key properties of 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione?
4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 179.20 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130680083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).