5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C9H6F3N3S — CID 2743573

IUPAC5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)
InChIKeyMDQUKWJCBQOBEB-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.15
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2743573) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2743573
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1ccc(-c2nc(=S)[nH][nH]2)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16)
InChIKeyMDQUKWJCBQOBEB-UHFFFAOYSA-N
XLogP3.15
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Phenyl-s-triazole-3-thiol
CID 698268
5-(4-methylphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione
CID 689102
5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 838365
5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 726995
5-(4-Fluorophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 838364
5-(4-ethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2459134
5-(2-Phenylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 164617665
1-Benzyl-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thiol
CID 44318921
5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 690371
2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione
CID 10726383
5-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazole-3(2H)-thione
CID 2736184
3-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thiol
CID 21815123

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 2743573) is 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is FC(F)(F)c1ccc(-c2nc(=S)[nH][nH]2)cc1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is MDQUKWJCBQOBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-5(2-4-6)7-13-8(16)15-14-7/h1-4H,(H2,13,14,15,16).
What are the key properties of 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 245.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2743573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).