1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide

C12H8F3N9O2 — CID 175318332

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide
SMILESNc1nonc1-n1cc(C(=O)NN=Cc2ccc(C(F)(F)F)nc2)nn1
InChIInChI=1S/C12H8F3N9O2/c13-12(14,15)8-2-1-6(3-17-8)4-18-20-11(25)7-5-24(23-19-7)10-9(16)21-26-22-10/h1-5H,(H2,16,21)(H,20,25)
InChIKeyJYQRAKNELBFZHX-UHFFFAOYSA-N
MW367.25 g/mol
LogP0.41
Rot. Bonds4

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide (PubChem CID 175318332) has the molecular formula C12H8F3N9O2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide
PubChem CID175318332
Molecular FormulaC12H8F3N9O2
Molecular Weight367.25 g/mol
Exact Mass367.08
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide
SMILESNc1nonc1-n1cc(C(=O)NN=Cc2ccc(C(F)(F)F)nc2)nn1
InChIInChI=1S/C12H8F3N9O2/c13-12(14,15)8-2-1-6(3-17-8)4-18-20-11(25)7-5-24(23-19-7)10-9(16)21-26-22-10/h1-5H,(H2,16,21)(H,20,25)
InChIKeyJYQRAKNELBFZHX-UHFFFAOYSA-N
XLogP0.41
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide (CID 175318332) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1cc(C(=O)NN=Cc2ccc(C(F)(F)F)nc2)nn1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide?
The InChIKey is JYQRAKNELBFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N9O2/c13-12(14,15)8-2-1-6(3-17-8)4-18-20-11(25)7-5-24(23-19-7)10-9(16)21-26-22-10/h1-5H,(H2,16,21)(H,20,25).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 367.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 175318332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).