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

C4F3KN4 — CID 158223123

IUPACpotassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILES[C-]#[N+]c1nnc(C(F)(F)F)[n-]1.[K+]
InChIInChI=1S/C4F3N4.K/c1-8-3-9-2(10-11-3)4(5,6)7;/q-1;+1
InChIKeyKLRCPLPRFBEXMM-UHFFFAOYSA-N
MW200.16 g/mol
LogP-1.99
Rot. Bonds

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

potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene (PubChem CID 158223123) has the molecular formula C4F3KN4 and a molecular weight of 200.16 g/mol. Its IUPAC name is potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene.

Molecular Properties

Compound Namepotassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
PubChem CID158223123
Molecular FormulaC4F3KN4
Molecular Weight200.16 g/mol
Exact Mass199.97
IUPAC Namepotassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
SMILES[C-]#[N+]c1nnc(C(F)(F)F)[n-]1.[K+]
InChIInChI=1S/C4F3N4.K/c1-8-3-9-2(10-11-3)4(5,6)7;/q-1;+1
InChIKeyKLRCPLPRFBEXMM-UHFFFAOYSA-N
XLogP-1.99
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 5-1.99
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)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 20746471
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
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
CID 173861066
CID 173861066
Lithium 3,5-bis(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-diene
CID 176008826

Frequently Asked Questions

What is the IUPAC name of potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The IUPAC name of potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene (CID 158223123) is potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene.
What is the SMILES notation for potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The canonical SMILES for potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene is [C-]#[N+]c1nnc(C(F)(F)F)[n-]1.[K+].
What is the InChIKey of potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
The InChIKey is KLRCPLPRFBEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F3N4.K/c1-8-3-9-2(10-11-3)4(5,6)7;/q-1;+1.
What are the key properties of potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene?
potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene has a molecular weight of 200.16 g/mol, XLogP of -1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-isocyano-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene is sourced from PubChem (CID 158223123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).