N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H10ClN5O3 — CID 2258120

IUPACN-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN5O3/c1-7-8(12)3-2-4-9(7)14-10(18)5-16-6-13-11(15-16)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyUHSBLAXSIHWVHJ-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.79
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 2258120) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID2258120
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C11H10ClN5O3/c1-7-8(12)3-2-4-9(7)14-10(18)5-16-6-13-11(15-16)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)
InChIKeyUHSBLAXSIHWVHJ-UHFFFAOYSA-N
XLogP1.79
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide 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-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 2258120) is N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1c(Cl)cccc1NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is UHSBLAXSIHWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c1-7-8(12)3-2-4-9(7)14-10(18)5-16-6-13-11(15-16)17(19)20/h2-4,6H,5H2,1H3,(H,14,18).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 295.69 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 2258120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).