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

C22H25N7O4 — CID 24687403

IUPACN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N7O4/c1-3-27(4-2)12-11-24-21(30)16-5-8-18(9-6-16)26-22(31)17-7-10-19(20(13-17)29(32)33)28-15-23-14-25-28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,30)(H,26,31)
InChIKeyARQFLMCDWNNOFO-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.50
Rot. Bonds10

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

N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24687403) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24687403
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC NameN-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N7O4/c1-3-27(4-2)12-11-24-21(30)16-5-8-18(9-6-16)26-22(31)17-7-10-19(20(13-17)29(32)33)28-15-23-14-25-28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,30)(H,26,31)
InChIKeyARQFLMCDWNNOFO-UHFFFAOYSA-N
XLogP2.50
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.50
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 N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24687403) is N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is ARQFLMCDWNNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-3-27(4-2)12-11-24-21(30)16-5-8-18(9-6-16)26-22(31)17-7-10-19(20(13-17)29(32)33)28-15-23-14-25-28/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,24,30)(H,26,31).
What are the key properties of N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 451.49 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24687403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).