3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole

C11H12FN3S2 — CID 112781675

IUPAC3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCSc1ccc(F)cc1
InChIInChI=1S/C11H12FN3S2/c1-15-8-13-14-11(15)17-7-6-16-10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyVRDRUKYIZIXSEB-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.84
Rot. Bonds5

About 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole

3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 112781675) has the molecular formula C11H12FN3S2 and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID112781675
Molecular FormulaC11H12FN3S2
Molecular Weight269.37 g/mol
Exact Mass269.05
IUPAC Name3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCSc1ccc(F)cc1
InChIInChI=1S/C11H12FN3S2/c1-15-8-13-14-11(15)17-7-6-16-10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3
InChIKeyVRDRUKYIZIXSEB-UHFFFAOYSA-N
XLogP2.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole 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-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 135347426
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
3-(3-fluoropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 131206964
3-[bis(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 47004082
3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112785164
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline
CID 43366334
2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 79175697
4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62577652
2-(methylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63034681
3-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115395245

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole (CID 112781675) is 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCCSc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is VRDRUKYIZIXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S2/c1-15-8-13-14-11(15)17-7-6-16-10-4-2-9(12)3-5-10/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 269.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 112781675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).