N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide

C4H4N10O4 — CID 175197119

IUPACN-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide
SMILESNc1n[nH]c(-c2n[nH]c(N([N+](=O)[O-])[N+](=O)[O-])n2)n1
InChIInChI=1S/C4H4N10O4/c5-3-6-1(8-10-3)2-7-4(11-9-2)12(13(15)16)14(17)18/h(H,7,9,11)(H3,5,6,8,10)
InChIKeyOBIDSXCLXOVYRD-UHFFFAOYSA-N
MW256.14 g/mol
LogP-1.64
Rot. Bonds4

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

N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide (PubChem CID 175197119) has the molecular formula C4H4N10O4 and a molecular weight of 256.14 g/mol. Its IUPAC name is N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide.

Molecular Properties

Compound NameN-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide
PubChem CID175197119
Molecular FormulaC4H4N10O4
Molecular Weight256.14 g/mol
Exact Mass256.04
IUPAC NameN-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide
SMILESNc1n[nH]c(-c2n[nH]c(N([N+](=O)[O-])[N+](=O)[O-])n2)n1
InChIInChI=1S/C4H4N10O4/c5-3-6-1(8-10-3)2-7-4(11-9-2)12(13(15)16)14(17)18/h(H,7,9,11)(H3,5,6,8,10)
InChIKeyOBIDSXCLXOVYRD-UHFFFAOYSA-N
XLogP-1.64
TPSA198.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide?
The IUPAC name of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide (CID 175197119) is N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide.
What is the SMILES notation for N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide?
The canonical SMILES for N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide is Nc1n[nH]c(-c2n[nH]c(N([N+](=O)[O-])[N+](=O)[O-])n2)n1.
What is the InChIKey of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide?
The InChIKey is OBIDSXCLXOVYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N10O4/c5-3-6-1(8-10-3)2-7-4(11-9-2)12(13(15)16)14(17)18/h(H,7,9,11)(H3,5,6,8,10).
What are the key properties of N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide?
N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide has a molecular weight of 256.14 g/mol, XLogP of -1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide is sourced from PubChem (CID 175197119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).