3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine

C9H9N5O2 — CID 135041627

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine
SMILESCc1nc(C)n(-c2cccnc2[N+](=O)[O-])n1
InChIInChI=1S/C9H9N5O2/c1-6-11-7(2)13(12-6)8-4-3-5-10-9(8)14(15)16/h3-5H,1-2H3
InChIKeyVANDESUMNQMKKW-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.19
Rot. Bonds2

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine (PubChem CID 135041627) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine
PubChem CID135041627
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine
SMILESCc1nc(C)n(-c2cccnc2[N+](=O)[O-])n1
InChIInChI=1S/C9H9N5O2/c1-6-11-7(2)13(12-6)8-4-3-5-10-9(8)14(15)16/h3-5H,1-2H3
InChIKeyVANDESUMNQMKKW-UHFFFAOYSA-N
XLogP1.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.19
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 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine 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

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline
CID 80857180
5-(3,5-dimethyl-1,2,4-triazol-1-yl)quinolin-8-amine
CID 61345299
3-(3-chloro-1,2,4-triazol-1-yl)-2-nitropyridine
CID 135041751
2-nitro-3-(triazol-1-yl)pyridine
CID 135041592
azane;2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
CID 175302032
N,N-dimethyl-1-(2-nitro-3-pyridinyl)piperidin-4-amine
CID 86811030
(3S)-3-methyl-1-(2-nitro-3-pyridinyl)piperazine
CID 104977460
3-(2-nitro-3-pyridinyl)-1,3-thiazolidine
CID 86811028
2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 81038986
1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176658745
3-methylsulfanyl-2-nitropyridine
CID 130771705
3-methoxy-2-nitropyridine
CID 556063

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine (CID 135041627) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine is Cc1nc(C)n(-c2cccnc2[N+](=O)[O-])n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine?
The InChIKey is VANDESUMNQMKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-6-11-7(2)13(12-6)8-4-3-5-10-9(8)14(15)16/h3-5H,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine has a molecular weight of 219.20 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-nitropyridine is sourced from PubChem (CID 135041627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).