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

C6H8N10O4 — CID 135416907

IUPACN-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nc(CCc2n[nH]c(N[N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C6H8N10O4/c17-15(18)13-5-7-3(9-11-5)1-2-4-8-6(12-10-4)14-16(19)20/h1-2H2,(H2,7,9,11,13)(H2,8,10,12,14)
InChIKeySDKDMZIVZNSLSH-UHFFFAOYSA-N
MW284.20 g/mol
LogP-1.08
Rot. Bonds7

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

N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 135416907) has the molecular formula C6H8N10O4 and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

Compound NameN-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide
PubChem CID135416907
Molecular FormulaC6H8N10O4
Molecular Weight284.20 g/mol
Exact Mass284.07
IUPAC NameN-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide
SMILESO=[N+]([O-])Nc1nc(CCc2n[nH]c(N[N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C6H8N10O4/c17-15(18)13-5-7-3(9-11-5)1-2-4-8-6(12-10-4)14-16(19)20/h1-2H2,(H2,7,9,11,13)(H2,8,10,12,14)
InChIKeySDKDMZIVZNSLSH-UHFFFAOYSA-N
XLogP-1.08
TPSA193.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide?
The IUPAC name of N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide (CID 135416907) is N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide.
What is the SMILES notation for N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide?
The canonical SMILES for N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide is O=[N+]([O-])Nc1nc(CCc2n[nH]c(N[N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide?
The InChIKey is SDKDMZIVZNSLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N10O4/c17-15(18)13-5-7-3(9-11-5)1-2-4-8-6(12-10-4)14-16(19)20/h1-2H2,(H2,7,9,11,13)(H2,8,10,12,14).
What are the key properties of N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide?
N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 284.20 g/mol, XLogP of -1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(5-nitramido-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 135416907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).