4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C11H7FN4S2 — CID 114254560

IUPAC4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cncc(-n2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C11H7FN4S2/c12-7-4-8(6-13-5-7)16-10(14-15-11(16)17)9-2-1-3-18-9/h1-6H,(H,15,17)
InChIKeyIMLHUKLQIIWHCC-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.19
Rot. Bonds2

About 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 114254560) has the molecular formula C11H7FN4S2 and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID114254560
Molecular FormulaC11H7FN4S2
Molecular Weight278.34 g/mol
Exact Mass278.01
IUPAC Name4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1cncc(-n2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C11H7FN4S2/c12-7-4-8(6-13-5-7)16-10(14-15-11(16)17)9-2-1-3-18-9/h1-6H,(H,15,17)
InChIKeyIMLHUKLQIIWHCC-UHFFFAOYSA-N
XLogP3.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
CID 29074067
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107592991
4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 28830678
4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 104727484
4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107636709
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63794475
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79050145
4-morpholin-4-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83017716
(2R)-N-(5-fluoro-2-methylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 95049773

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 114254560) is 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Fc1cncc(-n2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IMLHUKLQIIWHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4S2/c12-7-4-8(6-13-5-7)16-10(14-15-11(16)17)9-2-1-3-18-9/h1-6H,(H,15,17).
What are the key properties of 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114254560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).