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

C5H4N8O4 — CID 12649247

IUPAC5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILESCc1nc([N+](=O)[O-])nn1-c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C5H4N8O4/c1-2-6-5(13(16)17)10-11(2)3-7-4(9-8-3)12(14)15/h1H3,(H,7,8,9)
InChIKeyPDMRLGBDWHPGPW-UHFFFAOYSA-N
MW240.14 g/mol
LogP-0.49
Rot. Bonds3

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

5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole (PubChem CID 12649247) has the molecular formula C5H4N8O4 and a molecular weight of 240.14 g/mol. Its IUPAC name is 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
PubChem CID12649247
Molecular FormulaC5H4N8O4
Molecular Weight240.14 g/mol
Exact Mass240.04
IUPAC Name5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
SMILESCc1nc([N+](=O)[O-])nn1-c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C5H4N8O4/c1-2-6-5(13(16)17)10-11(2)3-7-4(9-8-3)12(14)15/h1H3,(H,7,8,9)
InChIKeyPDMRLGBDWHPGPW-UHFFFAOYSA-N
XLogP-0.49
TPSA158.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5,5'-dinitro-2H,2'H-3,3'-bi-1,2,4-triazole
CID 135399032
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
Bis(3-nitroamino-1,2,4-triazol-5-yl)methane
CID 135463996
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
5,5-Bis(3,4-diaminotriazolium) nitrate
CID 168339468
(E)-bis[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 177568518
1,2-Bis(3-nitroamino-1,2,4-triazol-5-yl)ethane
CID 135416907
1,2-bis(3-nitro-1H-1,2,4-triazol-5-yl)ethane
CID 135470609
Agn-PC-0nbpj6
CID 135412912
5-Ethyl-3-nitro-1,2,4-triazole
CID 137231810

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The IUPAC name of 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole (CID 12649247) is 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole is Cc1nc([N+](=O)[O-])nn1-c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
The InChIKey is PDMRLGBDWHPGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N8O4/c1-2-6-5(13(16)17)10-11(2)3-7-4(9-8-3)12(14)15/h1H3,(H,7,8,9).
What are the key properties of 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole?
5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole has a molecular weight of 240.14 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole is sourced from PubChem (CID 12649247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).