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

C4HF3N3O2- — CID 28948849

IUPAC5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESO=C([O-])c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)/p-1
InChIKeyLFQNIGPMFGXDDD-UHFFFAOYSA-M
MW180.06 g/mol
LogP-0.81
Rot. Bonds1

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

5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 28948849) has the molecular formula C4HF3N3O2- and a molecular weight of 180.06 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID28948849
Molecular FormulaC4HF3N3O2-
Molecular Weight180.06 g/mol
Exact Mass180.00
IUPAC Name5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESO=C([O-])c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)/p-1
InChIKeyLFQNIGPMFGXDDD-UHFFFAOYSA-M
XLogP-0.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate (CID 28948849) is 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate is O=C([O-])c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is LFQNIGPMFGXDDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)/p-1.
What are the key properties of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate?
5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 180.06 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 28948849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).