potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate

C5H3F3KN3O2 — CID 171326004

IUPACpotassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCn1nc(C(F)(F)F)nc1C(=O)[O-].[K+]
InChIInChI=1S/C5H4F3N3O2.K/c1-11-2(3(12)13)9-4(10-11)5(6,7)8;/h1H3,(H,12,13);/q;+1/p-1
InChIKeyGDBCOTOKZVLOBI-UHFFFAOYSA-M
MW233.19 g/mol
LogP-3.80
Rot. Bonds1

About potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate

potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 171326004) has the molecular formula C5H3F3KN3O2 and a molecular weight of 233.19 g/mol. Its IUPAC name is potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namepotassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
PubChem CID171326004
Molecular FormulaC5H3F3KN3O2
Molecular Weight233.19 g/mol
Exact Mass232.98
IUPAC Namepotassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
SMILESCn1nc(C(F)(F)F)nc1C(=O)[O-].[K+]
InChIInChI=1S/C5H4F3N3O2.K/c1-11-2(3(12)13)9-4(10-11)5(6,7)8;/h1H3,(H,12,13);/q;+1/p-1
InChIKeyGDBCOTOKZVLOBI-UHFFFAOYSA-M
XLogP-3.80
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 5-3.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate (CID 171326004) is potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is Cn1nc(C(F)(F)F)nc1C(=O)[O-].[K+].
What is the InChIKey of potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is GDBCOTOKZVLOBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4F3N3O2.K/c1-11-2(3(12)13)9-4(10-11)5(6,7)8;/h1H3,(H,12,13);/q;+1/p-1.
What are the key properties of potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate?
potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 233.19 g/mol, XLogP of -3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 171326004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).