potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate

C4H3F3KN3O3 — CID 162341841

IUPACpotassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate
SMILESO.O=C([O-])c1n[nH]c(C(F)(F)F)n1.[K+]
InChIInChI=1S/C4H2F3N3O2.K.H2O/c5-4(6,7)3-8-1(2(11)12)9-10-3;;/h(H,11,12)(H,8,9,10);;1H2/q;+1;/p-1
InChIKeyVBNSSPINPNDATO-UHFFFAOYSA-M
MW237.18 g/mol
LogP-4.63
Rot. Bonds1

About potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate

potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate (PubChem CID 162341841) has the molecular formula C4H3F3KN3O3 and a molecular weight of 237.18 g/mol. Its IUPAC name is potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate.

Molecular Properties

Compound Namepotassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate
PubChem CID162341841
Molecular FormulaC4H3F3KN3O3
Molecular Weight237.18 g/mol
Exact Mass236.98
IUPAC Namepotassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate
SMILESO.O=C([O-])c1n[nH]c(C(F)(F)F)n1.[K+]
InChIInChI=1S/C4H2F3N3O2.K.H2O/c5-4(6,7)3-8-1(2(11)12)9-10-3;;/h(H,11,12)(H,8,9,10);;1H2/q;+1;/p-1
InChIKeyVBNSSPINPNDATO-UHFFFAOYSA-M
XLogP-4.63
TPSA113.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-4.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate?
The IUPAC name of potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate (CID 162341841) is potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate.
What is the SMILES notation for potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate?
The canonical SMILES for potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate is O.O=C([O-])c1n[nH]c(C(F)(F)F)n1.[K+].
What is the InChIKey of potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate?
The InChIKey is VBNSSPINPNDATO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2F3N3O2.K.H2O/c5-4(6,7)3-8-1(2(11)12)9-10-3;;/h(H,11,12)(H,8,9,10);;1H2/q;+1;/p-1.
What are the key properties of potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate?
potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate has a molecular weight of 237.18 g/mol, XLogP of -4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate is sourced from PubChem (CID 162341841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).