N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate

C17H14F3N5O2 — CID 167661997

IUPACN-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate
SMILESCn1c[n+](N=C([O-])c2ccc(-c3ccc(OCC(F)(F)F)nc3)cc2)cn1
InChIInChI=1S/C17H14F3N5O2/c1-24-11-25(10-22-24)23-16(26)13-4-2-12(3-5-13)14-6-7-15(21-8-14)27-9-17(18,19)20/h2-8,10-11H,9H2,1H3
InChIKeySBVBHKRMVLTKEL-UHFFFAOYSA-N
MW377.33 g/mol
LogP1.28
Rot. Bonds5

About N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate

N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate (PubChem CID 167661997) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate.

Molecular Properties

Compound NameN-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate
PubChem CID167661997
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC NameN-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate
SMILESCn1c[n+](N=C([O-])c2ccc(-c3ccc(OCC(F)(F)F)nc3)cc2)cn1
InChIInChI=1S/C17H14F3N5O2/c1-24-11-25(10-22-24)23-16(26)13-4-2-12(3-5-13)14-6-7-15(21-8-14)27-9-17(18,19)20/h2-8,10-11H,9H2,1H3
InChIKeySBVBHKRMVLTKEL-UHFFFAOYSA-N
XLogP1.28
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate?
The IUPAC name of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate (CID 167661997) is N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate.
What is the SMILES notation for N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate?
The canonical SMILES for N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate is Cn1c[n+](N=C([O-])c2ccc(-c3ccc(OCC(F)(F)F)nc3)cc2)cn1.
What is the InChIKey of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate?
The InChIKey is SBVBHKRMVLTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c1-24-11-25(10-22-24)23-16(26)13-4-2-12(3-5-13)14-6-7-15(21-8-14)27-9-17(18,19)20/h2-8,10-11H,9H2,1H3.
What are the key properties of N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate?
N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate has a molecular weight of 377.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenecarboximidate is sourced from PubChem (CID 167661997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).