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

C3HF3N6 — CID 135981721

IUPAC5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILES[N-]=[N+]=Nc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C3HF3N6/c4-3(5,6)1-8-2(10-9-1)11-12-7/h(H,8,9,10)
InChIKeyBVVJUKWWKJTZAQ-UHFFFAOYSA-N
MW178.08 g/mol
LogP1.77
Rot. Bonds1

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

5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 135981721) has the molecular formula C3HF3N6 and a molecular weight of 178.08 g/mol. Its IUPAC name is 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID135981721
Molecular FormulaC3HF3N6
Molecular Weight178.08 g/mol
Exact Mass178.02
IUPAC Name5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILES[N-]=[N+]=Nc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C3HF3N6/c4-3(5,6)1-8-2(10-9-1)11-12-7/h(H,8,9,10)
InChIKeyBVVJUKWWKJTZAQ-UHFFFAOYSA-N
XLogP1.77
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.08
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(trifluoromethyl)-4H-1,2,4-triazol-3-amine
CID 350826
3-(heptafluoropropyl)-1H-1,2,4-triazol-5-amine
CID 539515
3,5-Bis(heptafluoropropyl)-1H-1,2,4-triazole
CID 250987
3-(Trifluoromethyl)-1H-1,2,4-triazole
CID 18944011
5-amino-1H-1,2,4-triazole-3-carbonitrile
CID 24711867
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2783212
3-Bromo-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 21134654
5-(difluoromethyl)-4H-1,2,4-triazol-3-amine
CID 24702356
5-(difluoromethyl)-3-methyl-1H-1,2,4-triazole
CID 43166739
3-iodo-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 70307784
3,5-Bis(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 14296378
5-(trichloromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 85914530

Frequently Asked Questions

What is the IUPAC name of 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 135981721) is 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole is [N-]=[N+]=Nc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is BVVJUKWWKJTZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF3N6/c4-3(5,6)1-8-2(10-9-1)11-12-7/h(H,8,9,10).
What are the key properties of 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 178.08 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 135981721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).