potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate

C13H14F3KN4O — CID 156693773

IUPACpotassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate
SMILESCCCCC([O-])c1ccc(C(F)(F)F)cc1-c1nn[nH]n1.[K+]
InChIInChI=1S/C13H14F3N4O.K/c1-2-3-4-11(21)9-6-5-8(13(14,15)16)7-10(9)12-17-19-20-18-12;/h5-7,11H,2-4H2,1H3,(H,17,18,19,20);/q-1;+1
InChIKeyNNSMSYRRZKGYOY-UHFFFAOYSA-N
MW338.37 g/mol
LogP-0.52
Rot. Bonds5

About potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate

potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate (PubChem CID 156693773) has the molecular formula C13H14F3KN4O and a molecular weight of 338.37 g/mol. Its IUPAC name is potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate.

Molecular Properties

Compound Namepotassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate
PubChem CID156693773
Molecular FormulaC13H14F3KN4O
Molecular Weight338.37 g/mol
Exact Mass338.08
IUPAC Namepotassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate
SMILESCCCCC([O-])c1ccc(C(F)(F)F)cc1-c1nn[nH]n1.[K+]
InChIInChI=1S/C13H14F3N4O.K/c1-2-3-4-11(21)9-6-5-8(13(14,15)16)7-10(9)12-17-19-20-18-12;/h5-7,11H,2-4H2,1H3,(H,17,18,19,20);/q-1;+1
InChIKeyNNSMSYRRZKGYOY-UHFFFAOYSA-N
XLogP-0.52
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
The IUPAC name of potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate (CID 156693773) is potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate.
What is the SMILES notation for potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
The canonical SMILES for potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate is CCCCC([O-])c1ccc(C(F)(F)F)cc1-c1nn[nH]n1.[K+].
What is the InChIKey of potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
The InChIKey is NNSMSYRRZKGYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N4O.K/c1-2-3-4-11(21)9-6-5-8(13(14,15)16)7-10(9)12-17-19-20-18-12;/h5-7,11H,2-4H2,1H3,(H,17,18,19,20);/q-1;+1.
What are the key properties of potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate?
potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate has a molecular weight of 338.37 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-[2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pentan-1-olate is sourced from PubChem (CID 156693773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).