5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

C9H4F3N5O4S — CID 2805154

IUPAC5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ncn[nH]1
InChIInChI=1S/C9H4F3N5O4S/c10-9(11,12)4-1-5(16(18)19)7(6(2-4)17(20)21)22-8-13-3-14-15-8/h1-3H,(H,13,14,15)
InChIKeyLKKZODMVGKPQAW-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.79
Rot. Bonds4

About 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 2805154) has the molecular formula C9H4F3N5O4S and a molecular weight of 335.22 g/mol. Its IUPAC name is 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID2805154
Molecular FormulaC9H4F3N5O4S
Molecular Weight335.22 g/mol
Exact Mass334.99
IUPAC Name5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ncn[nH]1
InChIInChI=1S/C9H4F3N5O4S/c10-9(11,12)4-1-5(16(18)19)7(6(2-4)17(20)21)22-8-13-3-14-15-8/h1-3H,(H,13,14,15)
InChIKeyLKKZODMVGKPQAW-UHFFFAOYSA-N
XLogP2.79
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 2805154) is 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ncn[nH]1.
What is the InChIKey of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is LKKZODMVGKPQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N5O4S/c10-9(11,12)4-1-5(16(18)19)7(6(2-4)17(20)21)22-8-13-3-14-15-8/h1-3H,(H,13,14,15).
What are the key properties of 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 335.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 2805154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).