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

C4H4N8O2 — CID 71946338

IUPAC2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine
SMILESNc1ncnn1-c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H4N8O2/c5-2-6-1-7-11(2)3-8-4(10-9-3)12(13)14/h1H,(H2,5,6,7)(H,8,9,10)
InChIKeyLOCRTBQKUPLING-UHFFFAOYSA-N
MW196.13 g/mol
LogP-1.12
Rot. Bonds2

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

2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine (PubChem CID 71946338) has the molecular formula C4H4N8O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine
PubChem CID71946338
Molecular FormulaC4H4N8O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Name2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine
SMILESNc1ncnn1-c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H4N8O2/c5-2-6-1-7-11(2)3-8-4(10-9-3)12(13)14/h1H,(H2,5,6,7)(H,8,9,10)
InChIKeyLOCRTBQKUPLING-UHFFFAOYSA-N
XLogP-1.12
TPSA141.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-1.12
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
N-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazin-3-amine
CID 135448368
boric acid;bis(5-nitro-1H-1,2,4-triazole)
CID 175072074
2-(2,4-difluorophenyl)-1,2,4-triazol-3-amine
CID 62677520
1-(2-fluoro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 58414461
2-nitro-1H-imidazol-5-amine
CID 68978949
3-nitro-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-amine
CID 3671572
1-(5-chloro-1H-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
CID 3322778
3-nitro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 137086508
5-methyl-1-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 163942660
1-(2-chloro-4-nitrophenyl)-5-methyl-1,2,4-triazole
CID 134610331

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine (CID 71946338) is 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine is Nc1ncnn1-c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine?
The InChIKey is LOCRTBQKUPLING-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N8O2/c5-2-6-1-7-11(2)3-8-4(10-9-3)12(13)14/h1H,(H2,5,6,7)(H,8,9,10).
What are the key properties of 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine?
2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 196.13 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 71946338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).