N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide

C16H19N5O7 — CID 173484429

IUPACN-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide
SMILES[H]/N=C(/NC(=O)c1ccccc1OOC)c1ncn(C2OC(CO)C(O)C2O)n1
InChIInChI=1S/C16H19N5O7/c1-26-28-9-5-3-2-4-8(9)15(25)19-13(17)14-18-7-21(20-14)16-12(24)11(23)10(6-22)27-16/h2-5,7,10-12,16,22-24H,6H2,1H3,(H2,17,19,25)
InChIKeyNLZOAWHXECIHNS-UHFFFAOYSA-N
MW393.36 g/mol
LogP-1.41
Rot. Bonds6

About N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide

N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide (PubChem CID 173484429) has the molecular formula C16H19N5O7 and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide.

Molecular Properties

Compound NameN-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide
PubChem CID173484429
Molecular FormulaC16H19N5O7
Molecular Weight393.36 g/mol
Exact Mass393.13
IUPAC NameN-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide
SMILES[H]/N=C(/NC(=O)c1ccccc1OOC)c1ncn(C2OC(CO)C(O)C2O)n1
InChIInChI=1S/C16H19N5O7/c1-26-28-9-5-3-2-4-8(9)15(25)19-13(17)14-18-7-21(20-14)16-12(24)11(23)10(6-22)27-16/h2-5,7,10-12,16,22-24H,6H2,1H3,(H2,17,19,25)
InChIKeyNLZOAWHXECIHNS-UHFFFAOYSA-N
XLogP-1.41
TPSA172.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 172676671
1-[(3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 59108290
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 46783251
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide;hydrochloride
CID 163285433
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidamide
CID 123424834
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-(2-methoxyethyl)-1,2,4-triazole-3-carboximidamide
CID 58143695
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[3-[hydroxy(phenyl)methyl]-1,2,4-triazol-1-yl]oxolane-3,4-diol
CID 24984664
(4-methoxyphenyl) (NE)-N-[amino-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]carbamate
CID 23524230
[[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101080501
[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl 2-aminobenzoate
CID 71497036
1-[(3R,4S,5R)-5-[(diphenoxyphosphorylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481982

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide?
The IUPAC name of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide (CID 173484429) is N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide.
What is the SMILES notation for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide?
The canonical SMILES for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide is [H]/N=C(/NC(=O)c1ccccc1OOC)c1ncn(C2OC(CO)C(O)C2O)n1.
What is the InChIKey of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide?
The InChIKey is NLZOAWHXECIHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O7/c1-26-28-9-5-3-2-4-8(9)15(25)19-13(17)14-18-7-21(20-14)16-12(24)11(23)10(6-22)27-16/h2-5,7,10-12,16,22-24H,6H2,1H3,(H2,17,19,25).
What are the key properties of N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide?
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide has a molecular weight of 393.36 g/mol, XLogP of -1.41, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboximidoyl]-2-methylperoxybenzamide is sourced from PubChem (CID 173484429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).