4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol

C13H10N4O2 — CID 135978914

IUPAC4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol
SMILESOc1ccc(/C=N/c2ccc3n[nH]nc3c2)c(O)c1
InChIInChI=1S/C13H10N4O2/c18-10-3-1-8(13(19)6-10)7-14-9-2-4-11-12(5-9)16-17-15-11/h1-7,18-19H,(H,15,16,17)/b14-7+
InChIKeyOARDQGJMVQTQHP-VGOFMYFVSA-N
MW254.25 g/mol
LogP2.12
Rot. Bonds2

About 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol

4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol (PubChem CID 135978914) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol
PubChem CID135978914
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol
SMILESOc1ccc(/C=N/c2ccc3n[nH]nc3c2)c(O)c1
InChIInChI=1S/C13H10N4O2/c18-10-3-1-8(13(19)6-10)7-14-9-2-4-11-12(5-9)16-17-15-11/h1-7,18-19H,(H,15,16,17)/b14-7+
InChIKeyOARDQGJMVQTQHP-VGOFMYFVSA-N
XLogP2.12
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-4-methylphenol
CID 793990
6-(Salicylideneamino)-1H-benzotriazole
CID 548523
4-(2-Phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555179
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
6-[(6-Nitrosalicylidene)amino]-1H-benzotriazole
CID 135580702
1-(2H-benzotriazol-5-yliminomethyl)naphthalen-2-ol
CID 135978915
2-(2H-benzotriazol-5-yliminomethyl)-4-methylphenol
CID 135988523
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-methylphenol
CID 135988547
4-(2H-benzotriazol-4-yl)benzene-1,3-diol
CID 136085148
2-(2H-benzotriazol-5-yliminomethyl)-4-chlorophenol
CID 136422154
CID 136422165
CID 136422165

Frequently Asked Questions

What is the IUPAC name of 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol?
The IUPAC name of 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol (CID 135978914) is 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol.
What is the SMILES notation for 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol?
The canonical SMILES for 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol is Oc1ccc(/C=N/c2ccc3n[nH]nc3c2)c(O)c1.
What is the InChIKey of 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol?
The InChIKey is OARDQGJMVQTQHP-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-10-3-1-8(13(19)6-10)7-14-9-2-4-11-12(5-9)16-17-15-11/h1-7,18-19H,(H,15,16,17)/b14-7+.
What are the key properties of 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol?
4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol has a molecular weight of 254.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-benzotriazol-5-yliminomethyl)benzene-1,3-diol is sourced from PubChem (CID 135978914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).