4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione

C12H14FN3S — CID 62812005

IUPAC4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)c(C)c1
InChIInChI=1S/C12H14FN3S/c1-3-4-11-14-15-12(17)16(11)9-5-6-10(13)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyFKAMWKQXCDAWML-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.33
Rot. Bonds3

About 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione

4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 62812005) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID62812005
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1ccc(F)c(C)c1
InChIInChI=1S/C12H14FN3S/c1-3-4-11-14-15-12(17)16(11)9-5-6-10(13)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,15,17)
InChIKeyFKAMWKQXCDAWML-UHFFFAOYSA-N
XLogP3.33
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.33
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-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
CID 865372
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349
4-Phenyl-5-(3-toluidinomethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865919
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 62812005) is 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1ccc(F)c(C)c1.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FKAMWKQXCDAWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-3-4-11-14-15-12(17)16(11)9-5-6-10(13)8(2)7-9/h5-7H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62812005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).