benzotriazol-4-imine

C6H4N4 — CID 69458728

IUPACbenzotriazol-4-imine
SMILES[H]/N=C1\C=CC=C2N=NN=C21
InChIInChI=1S/C6H4N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3,7H/b7-4+
InChIKeyVBTNOLKWCWLKCA-QPJJXVBHSA-N
MW132.13 g/mol
LogP1.28
Rot. Bonds

About benzotriazol-4-imine

benzotriazol-4-imine (PubChem CID 69458728) has the molecular formula C6H4N4 and a molecular weight of 132.13 g/mol. Its IUPAC name is benzotriazol-4-imine.

Molecular Properties

Compound Namebenzotriazol-4-imine
PubChem CID69458728
Molecular FormulaC6H4N4
Molecular Weight132.13 g/mol
Exact Mass132.04
IUPAC Namebenzotriazol-4-imine
SMILES[H]/N=C1\C=CC=C2N=NN=C21
InChIInChI=1S/C6H4N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3,7H/b7-4+
InChIKeyVBTNOLKWCWLKCA-QPJJXVBHSA-N
XLogP1.28
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-4-imine?
The IUPAC name of benzotriazol-4-imine (CID 69458728) is benzotriazol-4-imine.
What is the SMILES notation for benzotriazol-4-imine?
The canonical SMILES for benzotriazol-4-imine is [H]/N=C1\C=CC=C2N=NN=C21.
What is the InChIKey of benzotriazol-4-imine?
The InChIKey is VBTNOLKWCWLKCA-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H4N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3,7H/b7-4+.
What are the key properties of benzotriazol-4-imine?
benzotriazol-4-imine has a molecular weight of 132.13 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-4-imine is sourced from PubChem (CID 69458728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).