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

C10H13N7O2 — CID 106303421

IUPAC6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCCn1cnnc1CNc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H13N7O2/c1-2-16-6-13-15-9(16)5-12-8-4-3-7(17(18)19)10(11)14-8/h3-4,6H,2,5H2,1H3,(H3,11,12,14)
InChIKeyGMGQRCWOJOAROY-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.80
Rot. Bonds5

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

6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 106303421) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID106303421
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCCn1cnnc1CNc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H13N7O2/c1-2-16-6-13-15-9(16)5-12-8-4-3-7(17(18)19)10(11)14-8/h3-4,6H,2,5H2,1H3,(H3,11,12,14)
InChIKeyGMGQRCWOJOAROY-UHFFFAOYSA-N
XLogP0.80
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.80
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

2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-hydrazinylpyridin-2-amine
CID 106304580
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine (CID 106303421) is 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine is CCn1cnnc1CNc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is GMGQRCWOJOAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-2-16-6-13-15-9(16)5-12-8-4-3-7(17(18)19)10(11)14-8/h3-4,6H,2,5H2,1H3,(H3,11,12,14).
What are the key properties of 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 263.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 106303421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).