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

C10H10FN3S — CID 17372628

IUPAC3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1cccc(F)c1
InChIInChI=1S/C10H10FN3S/c1-2-9-12-13-10(15)14(9)8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H,13,15)
InChIKeyOGRNBDJDUXDQGR-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.63
Rot. Bonds2

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

3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17372628) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID17372628
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1cccc(F)c1
InChIInChI=1S/C10H10FN3S/c1-2-9-12-13-10(15)14(9)8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H,13,15)
InChIKeyOGRNBDJDUXDQGR-UHFFFAOYSA-N
XLogP2.63
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.63
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 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 17372628) is 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1cccc(F)c1.
What is the InChIKey of 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OGRNBDJDUXDQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-2-9-12-13-10(15)14(9)8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H,13,15).
What are the key properties of 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 223.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).