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

C10H12N6O2 — CID 55203063

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
SMILESCn1cnnc1CCNc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C10H12N6O2/c1-15-7-13-14-10(15)3-5-12-9-6-8(16(17)18)2-4-11-9/h2,4,6-7H,3,5H2,1H3,(H,11,12)
InChIKeyDKTHRZMLXPXCCZ-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.77
Rot. Bonds5

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

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine (PubChem CID 55203063) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
PubChem CID55203063
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
SMILESCn1cnnc1CCNc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C10H12N6O2/c1-15-7-13-14-10(15)3-5-12-9-6-8(16(17)18)2-4-11-9/h2,4,6-7H,3,5H2,1H3,(H,11,12)
InChIKeyDKTHRZMLXPXCCZ-UHFFFAOYSA-N
XLogP0.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.77
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'}

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Related Compounds

N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 106105408
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 114186343
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
2-N-ethyl-4-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 80830333
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-nitropyridin-2-amine
CID 90921952
5-methyl-2-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2,4-diamine
CID 83266029
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine
CID 102824217
4-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80829551
5-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 63330454
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carboxylic acid
CID 55219505

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine (CID 55203063) is N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine is Cn1cnnc1CCNc1cc([N+](=O)[O-])ccn1.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine?
The InChIKey is DKTHRZMLXPXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-15-7-13-14-10(15)3-5-12-9-6-8(16(17)18)2-4-11-9/h2,4,6-7H,3,5H2,1H3,(H,11,12).
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine has a molecular weight of 248.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine is sourced from PubChem (CID 55203063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).