3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene

C4F3N4- — CID 20746471

IUPAC3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILES[C-]#[N+]c1nnc(C(F)(F)F)[n-]1
InChIInChI=1S/C4F3N4/c1-8-3-9-2(10-11-3)4(5,6)7/q-1
InChIKeyGDMGMXYKAFKWCV-UHFFFAOYSA-N
MW161.07 g/mol
LogP1.00
Rot. Bonds

About 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene

3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene (PubChem CID 20746471) has the molecular formula C4F3N4- and a molecular weight of 161.07 g/mol. Its IUPAC name is 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Name3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
PubChem CID20746471
Molecular FormulaC4F3N4-
Molecular Weight161.07 g/mol
Exact Mass161.01
IUPAC Name3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILES[C-]#[N+]c1nnc(C(F)(F)F)[n-]1
InChIInChI=1S/C4F3N4/c1-8-3-9-2(10-11-3)4(5,6)7/q-1
InChIKeyGDMGMXYKAFKWCV-UHFFFAOYSA-N
XLogP1.00
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.07
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-Bis(trifluoromethyl)-4H-1,2,4-triazol-4-amine
CID 14296378
3,5-Bis(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 20746470
3-isocyano-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 20746472
3-Methyl-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 51397714
3-Fluoro-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 58361887
1-Iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143593337
1-Iodo-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 144505237
4-Iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 146604419
4-Chloro-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 146620554
1-Iodo-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 149004629
Lithium 3,5-bis(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 153493310
Potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 158223123

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene (CID 20746471) is 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene is [C-]#[N+]c1nnc(C(F)(F)F)[n-]1.
What is the InChIKey of 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is GDMGMXYKAFKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F3N4/c1-8-3-9-2(10-11-3)4(5,6)7/q-1.
What are the key properties of 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 161.07 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 20746471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).