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

C11H12FN3S — CID 165482341

IUPAC4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1CCF
InChIInChI=1S/C11H12FN3S/c1-8-4-2-3-5-9(8)10-13-14-11(16)15(10)7-6-12/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyZRCCHEQUOATJOB-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.89
Rot. Bonds3

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

4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165482341) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID165482341
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1CCF
InChIInChI=1S/C11H12FN3S/c1-8-4-2-3-5-9(8)10-13-14-11(16)15(10)7-6-12/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyZRCCHEQUOATJOB-UHFFFAOYSA-N
XLogP2.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.89
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-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2,5-dimethylphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390994
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82447844
3-(3-bromo-2-fluorophenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 107954498
4-ethyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82828906
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 165482341) is 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1CCF.
What is the InChIKey of 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZRCCHEQUOATJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-8-4-2-3-5-9(8)10-13-14-11(16)15(10)7-6-12/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165482341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).