N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

C12H13N7O2 — CID 56790398

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCn1cnnc1CCNc1nc2ccccn2c1[N+](=O)[O-]
InChIInChI=1S/C12H13N7O2/c1-17-8-14-16-10(17)5-6-13-11-12(19(20)21)18-7-3-2-4-9(18)15-11/h2-4,7-8,13H,5-6H2,1H3
InChIKeySIJGMCQGIJKFGB-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.03
Rot. Bonds5

About N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 56790398) has the molecular formula C12H13N7O2 and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID56790398
Molecular FormulaC12H13N7O2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESCn1cnnc1CCNc1nc2ccccn2c1[N+](=O)[O-]
InChIInChI=1S/C12H13N7O2/c1-17-8-14-16-10(17)5-6-13-11-12(19(20)21)18-7-3-2-4-9(18)15-11/h2-4,7-8,13H,5-6H2,1H3
InChIKeySIJGMCQGIJKFGB-UHFFFAOYSA-N
XLogP1.03
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine 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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 56790398) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is Cn1cnnc1CCNc1nc2ccccn2c1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is SIJGMCQGIJKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2/c1-17-8-14-16-10(17)5-6-13-11-12(19(20)21)18-7-3-2-4-9(18)15-11/h2-4,7-8,13H,5-6H2,1H3.
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 287.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 56790398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).