3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide

C23H16N8O3 — CID 55833737

IUPAC3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16N8O3/c32-23(16-10-11-19(20(12-16)31(33)34)30-14-24-13-25-30)26-18-9-5-4-8-17(18)22-27-21(28-29-22)15-6-2-1-3-7-15/h1-14H,(H,26,32)(H,27,28,29)
InChIKeySSUQDZBGLPDMRO-UHFFFAOYSA-N
MW452.43 g/mol
LogP3.88
Rot. Bonds6

About 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide

3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 55833737) has the molecular formula C23H16N8O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID55833737
Molecular FormulaC23H16N8O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H16N8O3/c32-23(16-10-11-19(20(12-16)31(33)34)30-14-24-13-25-30)26-18-9-5-4-8-17(18)22-27-21(28-29-22)15-6-2-1-3-7-15/h1-14H,(H,26,32)(H,27,28,29)
InChIKeySSUQDZBGLPDMRO-UHFFFAOYSA-N
XLogP3.88
TPSA144.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)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

3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[2-(4-methylphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38506829
4-iodo-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 56684744
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-(8-methylquinolin-5-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 38267885
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 55833737) is 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide is O=C(Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is SSUQDZBGLPDMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8O3/c32-23(16-10-11-19(20(12-16)31(33)34)30-14-24-13-25-30)26-18-9-5-4-8-17(18)22-27-21(28-29-22)15-6-2-1-3-7-15/h1-14H,(H,26,32)(H,27,28,29).
What are the key properties of 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 452.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 55833737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).