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

C10H5F6N3S — CID 2736184

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cc(-c2nc(=S)[nH][nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)
InChIKeyLZZXOKHNNFOHDU-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.17
Rot. Bonds1

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

5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2736184) has the molecular formula C10H5F6N3S and a molecular weight of 313.23 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2736184
Molecular FormulaC10H5F6N3S
Molecular Weight313.23 g/mol
Exact Mass313.01
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cc(-c2nc(=S)[nH][nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)
InChIKeyLZZXOKHNNFOHDU-UHFFFAOYSA-N
XLogP4.17
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 2736184) is 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is FC(F)(F)c1cc(-c2nc(=S)[nH][nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is LZZXOKHNNFOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 313.23 g/mol, XLogP of 4.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2736184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).