(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide

C3H4N7O2- — CID 139255632

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESNc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2/c4-1-6-2(5)8-3(7-1)9-10(11)12/h(H4-,4,5,6,7,8,9)/q-1
InChIKeyUIZTWKLBPAGTCY-UHFFFAOYSA-N
MW170.11 g/mol
LogP-0.77
Rot. Bonds2

About (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide

(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255632) has the molecular formula C3H4N7O2- and a molecular weight of 170.11 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255632
Molecular FormulaC3H4N7O2-
Molecular Weight170.11 g/mol
Exact Mass170.04
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESNc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2/c4-1-6-2(5)8-3(7-1)9-10(11)12/h(H4-,4,5,6,7,8,9)/q-1
InChIKeyUIZTWKLBPAGTCY-UHFFFAOYSA-N
XLogP-0.77
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (CID 139255632) is (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is Nc1nc(N)nc([N-][N+](=O)[O-])n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is UIZTWKLBPAGTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N7O2/c4-1-6-2(5)8-3(7-1)9-10(11)12/h(H4-,4,5,6,7,8,9)/q-1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 170.11 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).