[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine

C13H9N7 — CID 154810045

IUPAC[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine
SMILES[H]/N=C/n1nnc2c(-n3nnc4ccccc43)cccc21
InChIInChI=1S/C13H9N7/c14-8-19-11-6-3-7-12(13(11)16-17-19)20-10-5-2-1-4-9(10)15-18-20/h1-8,14H/b14-8+
InChIKeyJFJISDHXZGKIAS-RIYZIHGNSA-N
MW263.26 g/mol
LogP1.62
Rot. Bonds2

About [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine

[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine (PubChem CID 154810045) has the molecular formula C13H9N7 and a molecular weight of 263.26 g/mol. Its IUPAC name is [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine.

Molecular Properties

Compound Name[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine
PubChem CID154810045
Molecular FormulaC13H9N7
Molecular Weight263.26 g/mol
Exact Mass263.09
IUPAC Name[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine
SMILES[H]/N=C/n1nnc2c(-n3nnc4ccccc43)cccc21
InChIInChI=1S/C13H9N7/c14-8-19-11-6-3-7-12(13(11)16-17-19)20-10-5-2-1-4-9(10)15-18-20/h1-8,14H/b14-8+
InChIKeyJFJISDHXZGKIAS-RIYZIHGNSA-N
XLogP1.62
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)benzotriazole
CID 53415460
2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde
CID 155936683
1-(2-ethyl-3-methylphenyl)benzotriazole
CID 167170064
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017
2-(benzotriazol-1-yl)-6-chlorobenzenecarbothioamide
CID 62497553
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
ethyl 2-amino-3-(benzotriazol-1-yl)benzoate
CID 115546749
tris(benzotriazol-1-yl)borane
CID 101187740
[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine?
The IUPAC name of [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine (CID 154810045) is [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine.
What is the SMILES notation for [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine?
The canonical SMILES for [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine is [H]/N=C/n1nnc2c(-n3nnc4ccccc43)cccc21.
What is the InChIKey of [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine?
The InChIKey is JFJISDHXZGKIAS-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H9N7/c14-8-19-11-6-3-7-12(13(11)16-17-19)20-10-5-2-1-4-9(10)15-18-20/h1-8,14H/b14-8+.
What are the key properties of [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine?
[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine has a molecular weight of 263.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine is sourced from PubChem (CID 154810045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).