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

C9H7F2N3S — CID 125478207

IUPAC2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cn2cnc(=S)[nH]2)c(F)c1
InChIInChI=1S/C9H7F2N3S/c10-7-2-1-6(8(11)3-7)4-14-5-12-9(15)13-14/h1-3,5H,4H2,(H,13,15)
InChIKeyYURMGMNYCOBYGS-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.27
Rot. Bonds2

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

2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 125478207) has the molecular formula C9H7F2N3S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID125478207
Molecular FormulaC9H7F2N3S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Cn2cnc(=S)[nH]2)c(F)c1
InChIInChI=1S/C9H7F2N3S/c10-7-2-1-6(8(11)3-7)4-14-5-12-9(15)13-14/h1-3,5H,4H2,(H,13,15)
InChIKeyYURMGMNYCOBYGS-UHFFFAOYSA-N
XLogP2.27
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-4-methylimidazole
CID 130254978
1-[(2,4-difluorophenyl)methyl]pyrazol-3-amine
CID 50999564
6-bromo-3-[(2,4-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306618
1-[(2,4-difluorophenyl)methyl]-5-fluoro-3-iodopyrazolo[5,4-b]pyridine
CID 66656029
3-chloro-4-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
CID 63385773
1-[(2,4-difluorophenyl)methyl]-2,5-dimethylpyrrole
CID 19986378
1-[1-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359649
1-[(2,4-difluorophenyl)methyl]piperazine;hydrochloride
CID 90039977
1-[(2,4-difluorophenyl)methyl]-3-iodopyridin-2-one
CID 79785373
1-[(2,4-difluorophenyl)methyl]tetrazol-5-amine
CID 79506611
1-(2,4-difluorophenyl)-N-fluoromethanamine
CID 142839769
2,4-difluoro-1-[(4-fluorophenoxy)methyl]benzene
CID 64765828

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 125478207) is 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(Cn2cnc(=S)[nH]2)c(F)c1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YURMGMNYCOBYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3S/c10-7-2-1-6(8(11)3-7)4-14-5-12-9(15)13-14/h1-3,5H,4H2,(H,13,15).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione?
2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 227.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 125478207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).