4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide

C17H16N6O3 — CID 82568859

IUPAC4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C17H16N6O3/c18-13-5-3-12(4-6-13)17(24)19-10-16-20-15(21-22-16)9-11-1-7-14(8-2-11)23(25)26/h1-8H,9-10,18H2,(H,19,24)(H,20,21,22)
InChIKeyMHIIZAZMVVEEJE-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.82
Rot. Bonds6

About 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82568859) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82568859
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1
InChIInChI=1S/C17H16N6O3/c18-13-5-3-12(4-6-13)17(24)19-10-16-20-15(21-22-16)9-11-1-7-14(8-2-11)23(25)26/h1-8H,9-10,18H2,(H,19,24)(H,20,21,22)
InChIKeyMHIIZAZMVVEEJE-UHFFFAOYSA-N
XLogP1.82
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide 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

4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568852
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
CID 56827489
4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568875
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-amino-N-methylbenzamide;N-methyl-4-nitrobenzamide
CID 91087652
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569655
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82568859) is 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is Nc1ccc(C(=O)NCc2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1.
What is the InChIKey of 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is MHIIZAZMVVEEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c18-13-5-3-12(4-6-13)17(24)19-10-16-20-15(21-22-16)9-11-1-7-14(8-2-11)23(25)26/h1-8H,9-10,18H2,(H,19,24)(H,20,21,22).
What are the key properties of 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 352.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82568859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).