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

C10H13N7O2 — CID 106304383

IUPAC2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCCn1cnnc1CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-2-16-6-13-15-9(16)5-12-10-7(17(18)19)3-4-8(11)14-10/h3-4,6H,2,5H2,1H3,(H3,11,12,14)
InChIKeySIAMXFSPKWTCIL-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.80
Rot. Bonds5

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

2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 106304383) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID106304383
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCCn1cnnc1CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-2-16-6-13-15-9(16)5-12-10-7(17(18)19)3-4-8(11)14-10/h3-4,6H,2,5H2,1H3,(H3,11,12,14)
InChIKeySIAMXFSPKWTCIL-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

6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
6-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106303421
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 55037654
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylpyridine-2,3-diamine
CID 106301855
2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80829463
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine (CID 106304383) is 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine is CCn1cnnc1CNc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is SIAMXFSPKWTCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-2-16-6-13-15-9(16)5-12-10-7(17(18)19)3-4-8(11)14-10/h3-4,6H,2,5H2,1H3,(H3,11,12,14).
What are the key properties of 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine?
2-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 2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 106304383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).