2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol

C14H11ClN4O — CID 135988538

IUPAC2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol
SMILESCc1cc(Cl)c(O)c(/C=N/c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C14H11ClN4O/c1-8-4-9(14(20)11(15)5-8)7-16-10-2-3-12-13(6-10)18-19-17-12/h2-7,20H,1H3,(H,17,18,19)/b16-7+
InChIKeyHSZNNGVPTJXKGW-FRKPEAEDSA-N
MW286.72 g/mol
LogP3.38
Rot. Bonds2

About 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol

2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol (PubChem CID 135988538) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol
PubChem CID135988538
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol
SMILESCc1cc(Cl)c(O)c(/C=N/c2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C14H11ClN4O/c1-8-4-9(14(20)11(15)5-8)7-16-10-2-3-12-13(6-10)18-19-17-12/h2-7,20H,1H3,(H,17,18,19)/b16-7+
InChIKeyHSZNNGVPTJXKGW-FRKPEAEDSA-N
XLogP3.38
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1H-Benzotriazol-6-ylamino)methyl]-4,6-dichloro-phenol
CID 11771269
2-[(1H-benzotriazol-6-ylimino)methyl]-4,6-dichlorophenol
CID 135419023
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4-chlorophenol
CID 779833
2-(2,1,3-Benzothiadiazol-4-yliminomethyl)-4,6-dichlorophenol
CID 779544
6-(Salicylideneamino)-1H-benzotriazole
CID 548523
6-[(3-Allylsalicylidene)amino]-1H-benzotriazole
CID 624125
2-(2H-benzotriazol-5-yliminomethyl)-4-methylphenol
CID 135988523
2-(2H-benzotriazol-5-yliminomethyl)-4-chlorophenol
CID 136422154
CID 136422176
CID 136422176
CID 136613728
CID 136613728
CID 136620755
CID 136620755
2-(2H-benzotriazol-5-yliminomethyl)-6-bromo-4-chlorophenol
CID 136960014

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol?
The IUPAC name of 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol (CID 135988538) is 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol.
What is the SMILES notation for 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol?
The canonical SMILES for 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol is Cc1cc(Cl)c(O)c(/C=N/c2ccc3n[nH]nc3c2)c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol?
The InChIKey is HSZNNGVPTJXKGW-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11ClN4O/c1-8-4-9(14(20)11(15)5-8)7-16-10-2-3-12-13(6-10)18-19-17-12/h2-7,20H,1H3,(H,17,18,19)/b16-7+.
What are the key properties of 2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol?
2-(2H-benzotriazol-5-yliminomethyl)-6-chloro-4-methylphenol has a molecular weight of 286.72 g/mol, XLogP of 3.38, 2 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-chloro-4-methylphenol is sourced from PubChem (CID 135988538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).