5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole

C3HF3N4O2 — CID 136851281

IUPAC5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C3HF3N4O2/c4-3(5,6)1-7-2(9-8-1)10(11)12/h(H,7,8,9)
InChIKeyBGRVSYFGPCKOJX-UHFFFAOYSA-N
MW182.06 g/mol
LogP0.73
Rot. Bonds1

About 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole

5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 136851281) has the molecular formula C3HF3N4O2 and a molecular weight of 182.06 g/mol. Its IUPAC name is 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID136851281
Molecular FormulaC3HF3N4O2
Molecular Weight182.06 g/mol
Exact Mass182.01
IUPAC Name5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C3HF3N4O2/c4-3(5,6)1-7-2(9-8-1)10(11)12/h(H,7,8,9)
InChIKeyBGRVSYFGPCKOJX-UHFFFAOYSA-N
XLogP0.73
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine
CID 350826
5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 135981721
5-(trifluoromethyl)-1H-1,2,4-triazole-3-diazonium
CID 58361891
[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 136476455
3-bromo-5-(trifluoromethyl)-1H-1,2,4-triazole;nitrous acid
CID 177761835
5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine nitrate
CID 51051911
5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
CID 177418142
Agn-PC-0nbpj6
CID 135412912
5-nitro-1H-1,2,4-triazole-3-carbonitrile
CID 136877101
N-(3-cyano-1H-1,2,4-triazol-5-yl)nitramide
CID 177559318

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 136851281) is 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole is O=[N+]([O-])c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is BGRVSYFGPCKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF3N4O2/c4-3(5,6)1-7-2(9-8-1)10(11)12/h(H,7,8,9).
What are the key properties of 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 182.06 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 136851281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).