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

C9H5F3N4O2S — CID 34003292

IUPAC5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C9H5F3N4O2S/c10-9(11,12)5-1-2-7(6(3-5)16(17)18)19-8-13-4-14-15-8/h1-4H,(H,13,14,15)
InChIKeyWRBGRYAPYIXZRM-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.88
Rot. Bonds3

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

5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 34003292) has the molecular formula C9H5F3N4O2S and a molecular weight of 290.23 g/mol. Its IUPAC name is 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID34003292
Molecular FormulaC9H5F3N4O2S
Molecular Weight290.23 g/mol
Exact Mass290.01
IUPAC Name5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1
InChIInChI=1S/C9H5F3N4O2S/c10-9(11,12)5-1-2-7(6(3-5)16(17)18)19-8-13-4-14-15-8/h1-4H,(H,13,14,15)
InChIKeyWRBGRYAPYIXZRM-UHFFFAOYSA-N
XLogP2.88
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 34003292) is 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ncn[nH]1.
What is the InChIKey of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is WRBGRYAPYIXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2S/c10-9(11,12)5-1-2-7(6(3-5)16(17)18)19-8-13-4-14-15-8/h1-4H,(H,13,14,15).
What are the key properties of 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 290.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 34003292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).