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'}

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Related Compounds

2-[4-(dimethylcarbamoylamino)triazol-1-yl]-N,N-dimethylacetamide
CID 112530623
N-methyl-1-(4-nitrotriazol-1-yl)propan-2-amine
CID 83828830
4-nitro-1-propan-2-yltriazole
CID 4245308
1-[2-(dimethylamino)-2-oxoethyl]-N-methyl-N-naphthalen-1-yltriazole-4-carboxamide
CID 167960568
2-(4-nitrotriazol-1-yl)butan-1-ol
CID 139705702
2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 62053781
2-chloro-4-methyl-5-[(4-nitrotriazol-1-yl)methyl]pyrimidine
CID 162520339
N,N-dimethyl-2-[4-(4-methylazepane-1-carbonyl)triazol-1-yl]acetamide
CID 86863777
1-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120538563
methyl (E)-4-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]but-2-enoate
CID 146105981
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 113314088
N,N-dimethyl-2-[4-(2-phenylazepane-1-carbonyl)triazol-1-yl]acetamide
CID 136578967

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).