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

C4HF3N4 — CID 20746472

IUPAC3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILES[C-]#[N+]c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4HF3N4/c1-8-3-9-2(10-11-3)4(5,6)7/h(H,9,10,11)
InChIKeyBOZOWFSGXRJNSH-UHFFFAOYSA-N
MW162.07 g/mol
LogP1.37
Rot. Bonds

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

3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 20746472) has the molecular formula C4HF3N4 and a molecular weight of 162.07 g/mol. Its IUPAC name is 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID20746472
Molecular FormulaC4HF3N4
Molecular Weight162.07 g/mol
Exact Mass162.02
IUPAC Name3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILES[C-]#[N+]c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4HF3N4/c1-8-3-9-2(10-11-3)4(5,6)7/h(H,9,10,11)
InChIKeyBOZOWFSGXRJNSH-UHFFFAOYSA-N
XLogP1.37
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.07
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 20746472) is 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole is [C-]#[N+]c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is BOZOWFSGXRJNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N4/c1-8-3-9-2(10-11-3)4(5,6)7/h(H,9,10,11).
What are the key properties of 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 162.07 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 20746472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).