5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

C9H8FN3S — CID 43350751

IUPAC5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFc1ccc(Cc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
InChIKeyLSZTUCWDXMLQEY-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.20
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 43350751) has the molecular formula C9H8FN3S and a molecular weight of 209.25 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID43350751
Molecular FormulaC9H8FN3S
Molecular Weight209.25 g/mol
Exact Mass209.04
IUPAC Name5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFc1ccc(Cc2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14)
InChIKeyLSZTUCWDXMLQEY-UHFFFAOYSA-N
XLogP2.20
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43831244
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 95458190
5-(aminomethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 23471495
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715
5-bromo-2-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481027
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
5-[(4-fluorophenyl)methyl]-3H-1,3-thiazole-2-thione
CID 28811332
2-[4-[(4-fluorophenyl)methyl]-6-methyl-1,3,5-triazin-2-yl]ethanamine
CID 82479364
4-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazole
CID 90392955
2-[(4-fluorophenyl)methyl]-1H-pyrimidin-6-one
CID 43654591
5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
CID 142424158

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 43350751) is 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is Fc1ccc(Cc2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is LSZTUCWDXMLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3S/c10-7-3-1-6(2-4-7)5-8-11-9(14)13-12-8/h1-4H,5H2,(H2,11,12,13,14).
What are the key properties of 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 209.25 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 43350751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).