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Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate

C11H11F3N6O2 — CID 174219275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-n2cnc(C(F)(F)F)n2)c(N)nc1N
InChIInChI=1S/C11H11F3N6O2/c1-2-22-9(21)5-3-6(8(16)18-7(5)15)20-4-17-10(19-20)11(12,13)14/h3-4H,2H2,1H3,(H4,15,16,18)
InChIKeyLPDDEYBDMNOVJD-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.02
Rot. Bonds3

About Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate

Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate (PubChem CID 174219275) has the molecular formula C11H11F3N6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound NameEthyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate
PubChem CID174219275
Molecular FormulaC11H11F3N6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Nameethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-n2cnc(C(F)(F)F)n2)c(N)nc1N
InChIInChI=1S/C11H11F3N6O2/c1-2-22-9(21)5-3-6(8(16)18-7(5)15)20-4-17-10(19-20)11(12,13)14/h3-4H,2H2,1H3,(H4,15,16,18)
InChIKeyLPDDEYBDMNOVJD-UHFFFAOYSA-N
XLogP1.02
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate (CID 174219275) is ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(-n2cnc(C(F)(F)F)n2)c(N)nc1N.
What is the InChIKey of Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
The InChIKey is LPDDEYBDMNOVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O2/c1-2-22-9(21)5-3-6(8(16)18-7(5)15)20-4-17-10(19-20)11(12,13)14/h3-4H,2H2,1H3,(H4,15,16,18).
What are the key properties of Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate?
Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate has a molecular weight of 316.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 174219275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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