N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide

C14H15N7O3 — CID 166179775

IUPACN-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(C)C(NC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C14H15N7O3/c1-8(2)10(17-13(22)9-3-5-21(23)6-4-9)14-18-12(20-24-14)11-15-7-16-19-11/h3-8,10H,1-2H3,(H,17,22)(H,15,16,19)
InChIKeyVYCIXPIGJHSIIW-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.62
Rot. Bonds5

About N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 166179775) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID166179775
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC NameN-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC(C)C(NC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C14H15N7O3/c1-8(2)10(17-13(22)9-3-5-21(23)6-4-9)14-18-12(20-24-14)11-15-7-16-19-11/h3-8,10H,1-2H3,(H,17,22)(H,15,16,19)
InChIKeyVYCIXPIGJHSIIW-UHFFFAOYSA-N
XLogP0.62
TPSA136.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide 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-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 166179775) is N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide is CC(C)C(NC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is VYCIXPIGJHSIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c1-8(2)10(17-13(22)9-3-5-21(23)6-4-9)14-18-12(20-24-14)11-15-7-16-19-11/h3-8,10H,1-2H3,(H,17,22)(H,15,16,19).
What are the key properties of N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 166179775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).