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

C8H13N5O3 — CID 1251327

IUPACN,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCN(CC)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3/c1-3-11(4-2)7(14)5-12-6-9-8(10-12)13(15)16/h6H,3-5H2,1-2H3
InChIKeyNQFRNQVFHZCIQQ-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.05
Rot. Bonds5

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

N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 1251327) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID1251327
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC NameN,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCN(CC)C(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H13N5O3/c1-3-11(4-2)7(14)5-12-6-9-8(10-12)13(15)16/h6H,3-5H2,1-2H3
InChIKeyNQFRNQVFHZCIQQ-UHFFFAOYSA-N
XLogP0.05
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.05
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-diethyl-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

Related Compounds

N-Cyclohexyl-N-methyl-2-(3-nitro-[1,2,4]triazol-1-yl)-acetamide
CID 749658
N-tert-Butyl-2-(3-nitro-[1,2,4]triazol-1-yl)-acetamide
CID 611278
2-(3-Nitro-[1,2,4]triazol-1-yl)-N-propyl-acetamide
CID 3104817
N-butyl-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3104818
N,N-Diallyl-2-(3-nitro-[1,2,4]triazol-1-yl)-acetamide
CID 3134068
1-(azepan-1-yl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)ethanone
CID 749652
1-Morpholin-4-yl-2-(3-nitro-[1,2,4]triazol-1-yl)-ethanone
CID 335520
3-nitro-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-1,2,4-triazole
CID 336821
2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 1276712
N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 133598680
2-(3-nitro-1H-1,2,4-triazol-1-yl)-1-(piperidin-1-yl)ethanone
CID 815414
2-{3-nitro-1H-1,2,4-triazol-1-yl}-N-methylacetohydrazide
CID 1240616

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 1251327) is N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCN(CC)C(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is NQFRNQVFHZCIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-3-11(4-2)7(14)5-12-6-9-8(10-12)13(15)16/h6H,3-5H2,1-2H3.
What are the key properties of N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 227.22 g/mol, XLogP of 0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 1251327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).