3-methylidene-3aH-benzotriazol-3-ium-2-ide

C7H7N3 — CID 59774571

IUPAC3-methylidene-3aH-benzotriazol-3-ium-2-ide
SMILESC=[N+]1[N-]N=C2C=CC=CC21
InChIInChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5,7H,1H2
InChIKeyTXLKHYXGOXQHSD-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.85
Rot. Bonds

About 3-methylidene-3aH-benzotriazol-3-ium-2-ide

3-methylidene-3aH-benzotriazol-3-ium-2-ide (PubChem CID 59774571) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3-methylidene-3aH-benzotriazol-3-ium-2-ide.

Molecular Properties

Compound Name3-methylidene-3aH-benzotriazol-3-ium-2-ide
PubChem CID59774571
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name3-methylidene-3aH-benzotriazol-3-ium-2-ide
SMILESC=[N+]1[N-]N=C2C=CC=CC21
InChIInChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5,7H,1H2
InChIKeyTXLKHYXGOXQHSD-UHFFFAOYSA-N
XLogP0.85
TPSA29.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-3aH-benzotriazol-3-ium-2-ide?
The IUPAC name of 3-methylidene-3aH-benzotriazol-3-ium-2-ide (CID 59774571) is 3-methylidene-3aH-benzotriazol-3-ium-2-ide.
What is the SMILES notation for 3-methylidene-3aH-benzotriazol-3-ium-2-ide?
The canonical SMILES for 3-methylidene-3aH-benzotriazol-3-ium-2-ide is C=[N+]1[N-]N=C2C=CC=CC21.
What is the InChIKey of 3-methylidene-3aH-benzotriazol-3-ium-2-ide?
The InChIKey is TXLKHYXGOXQHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5,7H,1H2.
What are the key properties of 3-methylidene-3aH-benzotriazol-3-ium-2-ide?
3-methylidene-3aH-benzotriazol-3-ium-2-ide has a molecular weight of 133.15 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-3aH-benzotriazol-3-ium-2-ide is sourced from PubChem (CID 59774571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).