4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C13H9F2N3S2 — CID 63794475

IUPAC4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(F)c(Cn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C13H9F2N3S2/c14-9-3-4-10(15)8(6-9)7-18-12(16-17-13(18)19)11-2-1-5-20-11/h1-6H,7H2,(H,17,19)
InChIKeyJNXUFLUNKFBGEQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.00
Rot. Bonds3

About 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63794475) has the molecular formula C13H9F2N3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63794475
Molecular FormulaC13H9F2N3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(F)c(Cn2c(-c3cccs3)n[nH]c2=S)c1
InChIInChI=1S/C13H9F2N3S2/c14-9-3-4-10(15)8(6-9)7-18-12(16-17-13(18)19)11-2-1-5-20-11/h1-6H,7H2,(H,17,19)
InChIKeyJNXUFLUNKFBGEQ-UHFFFAOYSA-N
XLogP4.00
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073874
N-[1-(2,5-difluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46587972
4-[2-(1,3-thiazol-4-yl)ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 55260466
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114254560
4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107592991
4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114537939
4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107636709
4-(2-methyl-2-methylsulfonylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 79561512
N-[2-(3-fluorophenoxy)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 46433235
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 63794475) is 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Fc1ccc(F)c(Cn2c(-c3cccs3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JNXUFLUNKFBGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3S2/c14-9-3-4-10(15)8(6-9)7-18-12(16-17-13(18)19)11-2-1-5-20-11/h1-6H,7H2,(H,17,19).
What are the key properties of 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63794475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).