5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine

C10H12N6O2 — CID 103883727

IUPAC5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
SMILESCc1cnc(NCc2ncn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N6O2/c1-7-3-8(16(17)18)10(11-4-7)12-5-9-13-6-15(2)14-9/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyIHSQOKHVEQVLPT-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.04
Rot. Bonds4

About 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine

5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 103883727) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
PubChem CID103883727
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
SMILESCc1cnc(NCc2ncn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N6O2/c1-7-3-8(16(17)18)10(11-4-7)12-5-9-13-6-15(2)14-9/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyIHSQOKHVEQVLPT-UHFFFAOYSA-N
XLogP1.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-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 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine (CID 103883727) is 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine is Cc1cnc(NCc2ncn(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is IHSQOKHVEQVLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-7-3-8(16(17)18)10(11-4-7)12-5-9-13-6-15(2)14-9/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 248.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 103883727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).