(1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide

C9H9N5O2 — CID 3674970

IUPAC(1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide
SMILESO=[N+]([O-])[N-][n+]1cnn(Cc2ccccc2)c1
InChIInChI=1S/C9H9N5O2/c15-14(16)11-13-7-10-12(8-13)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyKBSNLESVRCOMDP-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.55
Rot. Bonds4

About (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide

(1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide (PubChem CID 3674970) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide.

Molecular Properties

Compound Name(1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide
PubChem CID3674970
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name(1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide
SMILESO=[N+]([O-])[N-][n+]1cnn(Cc2ccccc2)c1
InChIInChI=1S/C9H9N5O2/c15-14(16)11-13-7-10-12(8-13)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyKBSNLESVRCOMDP-UHFFFAOYSA-N
XLogP0.55
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide?
The IUPAC name of (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide (CID 3674970) is (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide.
What is the SMILES notation for (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide?
The canonical SMILES for (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide is O=[N+]([O-])[N-][n+]1cnn(Cc2ccccc2)c1.
What is the InChIKey of (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide?
The InChIKey is KBSNLESVRCOMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c15-14(16)11-13-7-10-12(8-13)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide?
(1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide has a molecular weight of 219.20 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1,2,4-triazol-4-ium-4-yl)-nitroazanide is sourced from PubChem (CID 3674970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).