N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

C11H13N5O2 — CID 60516355

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCn1cnnc1CNC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C11H13N5O2/c1-2-15-8-13-14-10(15)7-12-11(17)9-5-3-4-6-16(9)18/h3-6,8H,2,7H2,1H3,(H,12,17)
InChIKeyTUFKNVJASMUPRG-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.14
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60516355) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60516355
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCn1cnnc1CNC(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C11H13N5O2/c1-2-15-8-13-14-10(15)7-12-11(17)9-5-3-4-6-16(9)18/h3-6,8H,2,7H2,1H3,(H,12,17)
InChIKeyTUFKNVJASMUPRG-UHFFFAOYSA-N
XLogP-0.14
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(propylamino)benzamide
CID 106303592
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114170961
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
CID 106301555
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1H-indole-7-carboxamide
CID 103706853
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
CID 119855022
6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 106304155
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717599
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
1-(1,3-diphenylpropyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51122173

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60516355) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is CCn1cnnc1CNC(=O)c1cccc[n+]1[O-].
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is TUFKNVJASMUPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-15-8-13-14-10(15)7-12-11(17)9-5-3-4-6-16(9)18/h3-6,8H,2,7H2,1H3,(H,12,17).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 247.26 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60516355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).