4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione

C12H10FN3S2 — CID 113299981

IUPAC4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc3ccc(F)cc3s2)n[nH]c1=S
InChIInChI=1S/C12H10FN3S2/c1-2-16-11(14-15-12(16)17)10-5-7-3-4-8(13)6-9(7)18-10/h3-6H,2H2,1H3,(H,15,17)
InChIKeySEIIPYCZPVKMTF-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.98
Rot. Bonds2

About 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 113299981) has the molecular formula C12H10FN3S2 and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID113299981
Molecular FormulaC12H10FN3S2
Molecular Weight279.37 g/mol
Exact Mass279.03
IUPAC Name4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc3ccc(F)cc3s2)n[nH]c1=S
InChIInChI=1S/C12H10FN3S2/c1-2-16-11(14-15-12(16)17)10-5-7-3-4-8(13)6-9(7)18-10/h3-6H,2H2,1H3,(H,15,17)
InChIKeySEIIPYCZPVKMTF-UHFFFAOYSA-N
XLogP3.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389543
3-(6-fluoro-1-benzothiophen-2-yl)-5-propyl-1H-1,2,4-triazole
CID 81104104
ethyl 5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 81104886
4-ethyl-5-(6-fluoro-1-benzothiophen-2-yl)-1H-pyrazol-3-amine
CID 81105153
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 67070517
5-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazol-3-amine
CID 81104224
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 113299981) is 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc3ccc(F)cc3s2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SEIIPYCZPVKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S2/c1-2-16-11(14-15-12(16)17)10-5-7-3-4-8(13)6-9(7)18-10/h3-6H,2H2,1H3,(H,15,17).
What are the key properties of 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).