2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide

C15H17ClN6O4 — CID 87045223

IUPAC2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1Cl
InChIInChI=1S/C15H17ClN6O4/c1-3-20(4-2)14(24)11-6-5-10(7-12(11)16)18-13(23)8-21-9-17-15(19-21)22(25)26/h5-7,9H,3-4,8H2,1-2H3,(H,18,23)
InChIKeyWEEXOSSLCWACBS-UHFFFAOYSA-N
MW380.79 g/mol
LogP1.96
Rot. Bonds7

About 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide

2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide (PubChem CID 87045223) has the molecular formula C15H17ClN6O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide
PubChem CID87045223
Molecular FormulaC15H17ClN6O4
Molecular Weight380.79 g/mol
Exact Mass380.10
IUPAC Name2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1Cl
InChIInChI=1S/C15H17ClN6O4/c1-3-20(4-2)14(24)11-6-5-10(7-12(11)16)18-13(23)8-21-9-17-15(19-21)22(25)26/h5-7,9H,3-4,8H2,1-2H3,(H,18,23)
InChIKeyWEEXOSSLCWACBS-UHFFFAOYSA-N
XLogP1.96
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 51.96
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 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]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

N-(3-chloro-4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87046523
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547
2-chloro-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 34747067
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448
4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N,N-diethylbenzamide
CID 119712519
2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide
CID 55673283
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361
2-chloro-4-[[2-(3-chlorophenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 46436791
2-chloro-N,N-diethyl-4-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]benzamide
CID 55673171
2-chloro-N-[3-chloro-4-(diethylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 34746930
2-chloro-N,N-diethyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 55673151
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide?
The IUPAC name of 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide (CID 87045223) is 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide?
The canonical SMILES for 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)Cn2cnc([N+](=O)[O-])n2)cc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide?
The InChIKey is WEEXOSSLCWACBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O4/c1-3-20(4-2)14(24)11-6-5-10(7-12(11)16)18-13(23)8-21-9-17-15(19-21)22(25)26/h5-7,9H,3-4,8H2,1-2H3,(H,18,23).
What are the key properties of 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide?
2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide has a molecular weight of 380.79 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-4-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 87045223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).