2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol

C16H14N4O — CID 624125

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/c2ccc3n[nH]nc3c2)c1O
InChIInChI=1S/C16H14N4O/c1-2-4-11-5-3-6-12(16(11)21)10-17-13-7-8-14-15(9-13)19-20-18-14/h2-3,5-10,21H,1,4H2,(H,18,19,20)/b17-10+
InChIKeyCSNWMSPCZVYVAL-LICLKQGHSA-N
MW278.32 g/mol
LogP3.14
Rot. Bonds4

About 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol

2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol (PubChem CID 624125) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol
PubChem CID624125
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/c2ccc3n[nH]nc3c2)c1O
InChIInChI=1S/C16H14N4O/c1-2-4-11-5-3-6-12(16(11)21)10-17-13-7-8-14-15(9-13)19-20-18-14/h2-3,5-10,21H,1,4H2,(H,18,19,20)/b17-10+
InChIKeyCSNWMSPCZVYVAL-LICLKQGHSA-N
XLogP3.14
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,1,3-Benzothiadiazol-4-ylimino)methyl]-1-naphthol
CID 794011
2-(2H-benzotriazol-5-yliminomethyl)-4-bromophenol
CID 135445498
2-[(1H-benzotriazol-6-ylimino)methyl]-4,6-dichlorophenol
CID 135419023
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-5-methylphenol
CID 794146
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
4-Bromo-2-(2-phenyl-2H-benzotriazol-5-yliminomethyl)phenol
CID 555309
Phenol, 2-[(1H-benzotriazol-4-ylamino)methyl]-
CID 6405247
6-[(6-Nitrosalicylidene)amino]-1H-benzotriazole
CID 135580702
2H-benzotriazole;2,6-ditert-butyl-4-methylphenol
CID 21659482
2-[2-(Benzotriazol-2-yl)ethenyl]-4,6-dimethylphenol
CID 54142122

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol (CID 624125) is 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol is C=CCc1cccc(/C=N/c2ccc3n[nH]nc3c2)c1O.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol?
The InChIKey is CSNWMSPCZVYVAL-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4O/c1-2-4-11-5-3-6-12(16(11)21)10-17-13-7-8-14-15(9-13)19-20-18-14/h2-3,5-10,21H,1,4H2,(H,18,19,20)/b17-10+.
What are the key properties of 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol?
2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol has a molecular weight of 278.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yliminomethyl)-6-prop-2-enylphenol is sourced from PubChem (CID 624125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).