4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione

C4H6FN3S — CID 130504376

IUPAC4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFCCn1cn[nH]c1=S
InChIInChI=1S/C4H6FN3S/c5-1-2-8-3-6-7-4(8)9/h3H,1-2H2,(H,7,9)
InChIKeyLKNDWVPOQDHXSM-UHFFFAOYSA-N
MW147.18 g/mol
LogP0.91
Rot. Bonds2

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

4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 130504376) has the molecular formula C4H6FN3S and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione
PubChem CID130504376
Molecular FormulaC4H6FN3S
Molecular Weight147.18 g/mol
Exact Mass147.03
IUPAC Name4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione
SMILESFCCn1cn[nH]c1=S
InChIInChI=1S/C4H6FN3S/c5-1-2-8-3-6-7-4(8)9/h3H,1-2H2,(H,7,9)
InChIKeyLKNDWVPOQDHXSM-UHFFFAOYSA-N
XLogP0.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.91
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-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione (CID 130504376) is 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione is FCCn1cn[nH]c1=S.
What is the InChIKey of 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LKNDWVPOQDHXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FN3S/c5-1-2-8-3-6-7-4(8)9/h3H,1-2H2,(H,7,9).
What are the key properties of 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione?
4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 147.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130504376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).