N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide

C6H9N5O3 — CID 170762757

IUPACN,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide
SMILESCN(C)C(=O)Cn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C6H9N5O3/c1-9(2)6(12)4-10-3-5(7-8-10)11(13)14/h3H,4H2,1-2H3
InChIKeyVEDZYUJOZFVUND-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.73
Rot. Bonds3

About N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide

N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide (PubChem CID 170762757) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide
PubChem CID170762757
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC NameN,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide
SMILESCN(C)C(=O)Cn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C6H9N5O3/c1-9(2)6(12)4-10-3-5(7-8-10)11(13)14/h3H,4H2,1-2H3
InChIKeyVEDZYUJOZFVUND-UHFFFAOYSA-N
XLogP-0.73
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
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,N-dimethyl-2-(4-nitrotriazol-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,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide?
The IUPAC name of N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide (CID 170762757) is N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide.
What is the SMILES notation for N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide?
The canonical SMILES for N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide is CN(C)C(=O)Cn1cc([N+](=O)[O-])nn1.
What is the InChIKey of N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide?
The InChIKey is VEDZYUJOZFVUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c1-9(2)6(12)4-10-3-5(7-8-10)11(13)14/h3H,4H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide?
N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide has a molecular weight of 199.17 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(4-nitrotriazol-1-yl)acetamide is sourced from PubChem (CID 170762757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).