3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C16H8F6N4O3S — CID 2743962

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H8F6N4O3S/c17-15(18,19)8-5-6-12(11(7-8)26(28)29)30-14-24-23-13(27)25(14)10-4-2-1-3-9(10)16(20,21)22/h1-7H,(H,23,27)
InChIKeyQHSFEKBNNSJESI-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.66
Rot. Bonds4

About 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2743962) has the molecular formula C16H8F6N4O3S and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2743962
Molecular FormulaC16H8F6N4O3S
Molecular Weight450.32 g/mol
Exact Mass450.02
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C16H8F6N4O3S/c17-15(18,19)8-5-6-12(11(7-8)26(28)29)30-14-24-23-13(27)25(14)10-4-2-1-3-9(10)16(20,21)22/h1-7H,(H,23,27)
InChIKeyQHSFEKBNNSJESI-UHFFFAOYSA-N
XLogP4.66
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2743962) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is QHSFEKBNNSJESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N4O3S/c17-15(18,19)8-5-6-12(11(7-8)26(28)29)30-14-24-23-13(27)25(14)10-4-2-1-3-9(10)16(20,21)22/h1-7H,(H,23,27).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 450.32 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).