4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione

C10H9F2N3S — CID 17373708

IUPAC4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccc(F)cc1F
InChIInChI=1S/C10H9F2N3S/c1-2-9-13-14-10(16)15(9)8-4-3-6(11)5-7(8)12/h3-5H,2H2,1H3,(H,14,16)
InChIKeyCNJHAMGYJKTNDD-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.77
Rot. Bonds2

About 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione

4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 17373708) has the molecular formula C10H9F2N3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID17373708
Molecular FormulaC10H9F2N3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccc(F)cc1F
InChIInChI=1S/C10H9F2N3S/c1-2-9-13-14-10(16)15(9)8-4-3-6(11)5-7(8)12/h3-5H,2H2,1H3,(H,14,16)
InChIKeyCNJHAMGYJKTNDD-UHFFFAOYSA-N
XLogP2.77
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.77
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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-
CID 785151
5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
4-(4-Fluorophenyl)-2,4-dihydro-5-(1-(1-piperidinyl)ethyl)-3H-1,2,4-triazole-3-thione
CID 4995910
5-(methoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 801567
5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 2764610

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 17373708) is 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CNJHAMGYJKTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3S/c1-2-9-13-14-10(16)15(9)8-4-3-6(11)5-7(8)12/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17373708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).