6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine

C11H15N7O2 — CID 80853815

IUPAC6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCCc2ncn(C)n2)n1
InChIInChI=1S/C11H15N7O2/c1-12-9-4-3-8(18(19)20)11(15-9)13-6-5-10-14-7-17(2)16-10/h3-4,7H,5-6H2,1-2H3,(H2,12,13,15)
InChIKeyNMJCLBGPVNPMRT-UHFFFAOYSA-N
MW277.29 g/mol
LogP0.81
Rot. Bonds6

About 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine

6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 80853815) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID80853815
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(NCCc2ncn(C)n2)n1
InChIInChI=1S/C11H15N7O2/c1-12-9-4-3-8(18(19)20)11(15-9)13-6-5-10-14-7-17(2)16-10/h3-4,7H,5-6H2,1-2H3,(H2,12,13,15)
InChIKeyNMJCLBGPVNPMRT-UHFFFAOYSA-N
XLogP0.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridin-2-amine
CID 81138577
2-N-(2-imidazol-1-ylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80808353
6-N-methyl-3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80808342
6-N-methyl-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 80790541
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
2-N-(2-cyclopropylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80846872
6-N-methyl-2-N-(7-methyloctyl)-3-nitropyridine-2,6-diamine
CID 107818912
6-N-methyl-2-N-(3-methylsulfonylpropyl)-3-nitropyridine-2,6-diamine
CID 80811993
6-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80816559
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 80688696
2-N-(2-cyclopentylethyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80790451
6-N-methyl-3-nitro-2-N-(5,5,5-trifluoropentyl)pyridine-2,6-diamine
CID 115523197

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine (CID 80853815) is 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(NCCc2ncn(C)n2)n1.
What is the InChIKey of 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is NMJCLBGPVNPMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-12-9-4-3-8(18(19)20)11(15-9)13-6-5-10-14-7-17(2)16-10/h3-4,7H,5-6H2,1-2H3,(H2,12,13,15).
What are the key properties of 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 277.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80853815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).