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

C5H8FN3S — CID 130504380

IUPAC4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFCCCn1cn[nH]c1=S
InChIInChI=1S/C5H8FN3S/c6-2-1-3-9-4-7-8-5(9)10/h4H,1-3H2,(H,8,10)
InChIKeyLIGRAWADMRZSBA-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.30
Rot. Bonds3

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

4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 130504380) has the molecular formula C5H8FN3S and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID130504380
Molecular FormulaC5H8FN3S
Molecular Weight161.21 g/mol
Exact Mass161.04
IUPAC Name4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFCCCn1cn[nH]c1=S
InChIInChI=1S/C5H8FN3S/c6-2-1-3-9-4-7-8-5(9)10/h4H,1-3H2,(H,8,10)
InChIKeyLIGRAWADMRZSBA-UHFFFAOYSA-N
XLogP1.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.30
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-fluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione (CID 130504380) is 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione is FCCCn1cn[nH]c1=S.
What is the InChIKey of 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LIGRAWADMRZSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3S/c6-2-1-3-9-4-7-8-5(9)10/h4H,1-3H2,(H,8,10).
What are the key properties of 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione?
4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 161.21 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130504380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).