3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H11ClFN3S — CID 17372011

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H11ClFN3S/c16-12-7-4-8-13(17)11(12)9-14-18-19-15(21)20(14)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,21)
InChIKeyZXAMRELGZWFWAU-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.31
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 17372011) has the molecular formula C15H11ClFN3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID17372011
Molecular FormulaC15H11ClFN3S
Molecular Weight319.79 g/mol
Exact Mass319.03
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H11ClFN3S/c16-12-7-4-8-13(17)11(12)9-14-18-19-15(21)20(14)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,21)
InChIKeyZXAMRELGZWFWAU-UHFFFAOYSA-N
XLogP4.31
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.31
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

3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
3-[(2,6-dichlorophenyl)methylsulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1483478
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-(2-chloro-6-fluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391419
3-[(2,3-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3705802
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11847100
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
3-(1H-indol-3-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3287082

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 17372011) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Fc1cccc(Cl)c1Cc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXAMRELGZWFWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3S/c16-12-7-4-8-13(17)11(12)9-14-18-19-15(21)20(14)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,21).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 319.79 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).