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

C4H5N9O2 — CID 172786640

IUPAC5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine
SMILESNc1nc(-c2n[nH]c([N+](=O)[O-])n2)n(N)n1
InChIInChI=1S/C4H5N9O2/c5-3-8-2(12(6)11-3)1-7-4(10-9-1)13(14)15/h6H2,(H2,5,11)(H,7,9,10)
InChIKeyNFOOGLOAICFIAO-UHFFFAOYSA-N
MW211.14 g/mol
LogP-1.73
Rot. Bonds2

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

5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine (PubChem CID 172786640) has the molecular formula C4H5N9O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine.

Molecular Properties

Compound Name5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine
PubChem CID172786640
Molecular FormulaC4H5N9O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC Name5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine
SMILESNc1nc(-c2n[nH]c([N+](=O)[O-])n2)n(N)n1
InChIInChI=1S/C4H5N9O2/c5-3-8-2(12(6)11-3)1-7-4(10-9-1)13(14)15/h6H2,(H2,5,11)(H,7,9,10)
InChIKeyNFOOGLOAICFIAO-UHFFFAOYSA-N
XLogP-1.73
TPSA167.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
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'-Diamino-3,3'-bis-1,2,4-triazole
CID 573397
5,5'-dinitro-2H,2'H-3,3'-bi-1,2,4-triazole
CID 135399032
5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole
CID 132600863
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
3-Nitro-5-(5-Nitrimino-1,2,4-triazol-3-yl)-1,2,4-1H-triazole
CID 139159659
5-Trinitromethyl-3-nitraminotriazole
CID 139177769
5-(2H-tetrazol-5-yl)-1H-1,2,4-triazol-3-amine
CID 102443089
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
nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
CID 139114666
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
CID 139178290
Dcbnt
CID 139179196

Frequently Asked Questions

What is the IUPAC name of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine?
The IUPAC name of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine (CID 172786640) is 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine.
What is the SMILES notation for 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine?
The canonical SMILES for 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine is Nc1nc(-c2n[nH]c([N+](=O)[O-])n2)n(N)n1.
What is the InChIKey of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine?
The InChIKey is NFOOGLOAICFIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N9O2/c5-3-8-2(12(6)11-3)1-7-4(10-9-1)13(14)15/h6H2,(H2,5,11)(H,7,9,10).
What are the key properties of 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine?
5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine has a molecular weight of 211.14 g/mol, XLogP of -1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine is sourced from PubChem (CID 172786640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).