N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine

C5H4N8O2 — CID 135448368

IUPACN-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine
SMILESO=[N+]([O-])c1nc(Nc2nccnn2)n[nH]1
InChIInChI=1S/C5H4N8O2/c14-13(15)5-9-4(11-12-5)8-3-6-1-2-7-10-3/h1-2H,(H2,6,8,9,10,11,12)
InChIKeyQNLYDWIWNDVMBR-UHFFFAOYSA-N
MW208.14 g/mol
LogP-0.36
Rot. Bonds3

About N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine

N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine (PubChem CID 135448368) has the molecular formula C5H4N8O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine
PubChem CID135448368
Molecular FormulaC5H4N8O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC NameN-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine
SMILESO=[N+]([O-])c1nc(Nc2nccnn2)n[nH]1
InChIInChI=1S/C5H4N8O2/c14-13(15)5-9-4(11-12-5)8-3-6-1-2-7-10-3/h1-2H,(H2,6,8,9,10,11,12)
InChIKeyQNLYDWIWNDVMBR-UHFFFAOYSA-N
XLogP-0.36
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 5-0.36
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

sodium;3,5-dinitro-1H-1,2,4-triazole;hydride
CID 173200248
(E)-bis(5-nitro-1H-1,2,4-triazol-3-yl)diazene
CID 177464039
2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine
CID 71946338
N-(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 130015647
2-bromo-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
CID 114387365
2-hydrazinyl-4-nitro-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114388268
N-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-5-nitro-1,3-thiazol-2-amine
CID 15485699
N-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
CID 139329612
boric acid;bis(5-nitro-1H-1,2,4-triazole)
CID 175072074
potassium 2-nitro-1H-imidazole
CID 23707816
N-(1,2,4-triazin-3-yl)azetidine-3-carboxamide;hydrochloride
CID 142435601
iodomethane;2-(4-methylpiperidin-1-yl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitropyrimidin-4-amine
CID 159058612

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine?
The IUPAC name of N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine (CID 135448368) is N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine is O=[N+]([O-])c1nc(Nc2nccnn2)n[nH]1.
What is the InChIKey of N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine?
The InChIKey is QNLYDWIWNDVMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N8O2/c14-13(15)5-9-4(11-12-5)8-3-6-1-2-7-10-3/h1-2H,(H2,6,8,9,10,11,12).
What are the key properties of N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine?
N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine has a molecular weight of 208.14 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 135448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).