N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline

C10H11N5O3 — CID 1249455

IUPACN-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline
SMILESCNc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1
InChIInChI=1S/C10H11N5O3/c1-11-7-3-5-8(6-4-7)18-10-12-9(15(16)17)13-14(10)2/h3-6,11H,1-2H3
InChIKeyBGXBNIKXQGAKTL-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.56
Rot. Bonds4

About N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline

N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline (PubChem CID 1249455) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline.

Molecular Properties

Compound NameN-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline
PubChem CID1249455
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC NameN-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline
SMILESCNc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1
InChIInChI=1S/C10H11N5O3/c1-11-7-3-5-8(6-4-7)18-10-12-9(15(16)17)13-14(10)2/h3-6,11H,1-2H3
InChIKeyBGXBNIKXQGAKTL-UHFFFAOYSA-N
XLogP1.56
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline 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-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline?
The IUPAC name of N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline (CID 1249455) is N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline.
What is the SMILES notation for N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline?
The canonical SMILES for N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline is CNc1ccc(Oc2nc([N+](=O)[O-])nn2C)cc1.
What is the InChIKey of N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline?
The InChIKey is BGXBNIKXQGAKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c1-11-7-3-5-8(6-4-7)18-10-12-9(15(16)17)13-14(10)2/h3-6,11H,1-2H3.
What are the key properties of N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline?
N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline has a molecular weight of 249.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)oxy]aniline is sourced from PubChem (CID 1249455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).