4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H12FN3S — CID 2056018

IUPAC4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H12FN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
InChIKeyNOLIVVITMKSPHK-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.80
Rot. Bonds3

About 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2056018) has the molecular formula C15H12FN3S and a molecular weight of 285.35 g/mol. Its IUPAC name is 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2056018
Molecular FormulaC15H12FN3S
Molecular Weight285.35 g/mol
Exact Mass285.07
IUPAC Name4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H12FN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
InChIKeyNOLIVVITMKSPHK-UHFFFAOYSA-N
XLogP3.80
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.80
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

Suritozole
CID 25431
4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4-benzyl-5-methyl-4H-1,2,4-triazole-3-thiol
CID 723293
4-allyl-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 1987792
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-ethyl-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676234
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 2056018) is 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccccc1-c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NOLIVVITMKSPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20).
What are the key properties of 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2056018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).