N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide

C3H2N8O8 — CID 139177769

IUPACN-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3H2N8O8/c12-8(13)3(9(14)15,10(16)17)1-4-2(6-5-1)7-11(18)19/h(H2,4,5,6,7)
InChIKeyHYENMPPRXZQQIV-UHFFFAOYSA-N
MW278.10 g/mol
LogP-1.65
Rot. Bonds6

About N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide

N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 139177769) has the molecular formula C3H2N8O8 and a molecular weight of 278.10 g/mol. Its IUPAC name is N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID139177769
Molecular FormulaC3H2N8O8
Molecular Weight278.10 g/mol
Exact Mass278.00
IUPAC NameN-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3H2N8O8/c12-8(13)3(9(14)15,10(16)17)1-4-2(6-5-1)7-11(18)19/h(H2,4,5,6,7)
InChIKeyHYENMPPRXZQQIV-UHFFFAOYSA-N
XLogP-1.65
TPSA226.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5'-dinitro-2H,2'H-3,3'-bi-1,2,4-triazole
CID 135399032
5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
3,5-Bis(dinitromethyl)-1,2,4-triazole
CID 134821300
5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726292
(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 137316236
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
CID 139178290
5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
CID 177418142
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
CID 141398163
N-[3-(5-imino-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
CID 141736230
5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine
CID 172786640
potassium;3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole;hydride
CID 175238807

Frequently Asked Questions

What is the IUPAC name of N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide (CID 139177769) is N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide is O=[N+]([O-])Nc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1.
What is the InChIKey of N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is HYENMPPRXZQQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N8O8/c12-8(13)3(9(14)15,10(16)17)1-4-2(6-5-1)7-11(18)19/h(H2,4,5,6,7).
What are the key properties of N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 278.10 g/mol, XLogP of -1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 139177769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).