4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol

C15H13ClN4O — CID 43676172

IUPAC4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
SMILESOc1ccc(Cl)cc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C15H13ClN4O/c16-12-5-6-15(21)11(9-12)10-17-13-3-1-2-4-14(13)20-8-7-18-19-20/h1-9,17,21H,10H2
InChIKeyXAMXSSGYLCNBMI-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.24
Rot. Bonds4

About 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol

4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol (PubChem CID 43676172) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
PubChem CID43676172
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
SMILESOc1ccc(Cl)cc1CNc1ccccc1-n1ccnn1
InChIInChI=1S/C15H13ClN4O/c16-12-5-6-15(21)11(9-12)10-17-13-3-1-2-4-14(13)20-8-7-18-19-20/h1-9,17,21H,10H2
InChIKeyXAMXSSGYLCNBMI-UHFFFAOYSA-N
XLogP3.24
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Benzyltriazol-1-yl)methyl]-4-chlorophenol
CID 11335564
2-Fluoro-4-[[2-(triazol-1-yl)anilino]methyl]phenol
CID 107685395
4-Fluoro-2-[[2-(triazol-1-yl)anilino]methyl]phenol
CID 107694274
2-Fluoro-6-[[2-(triazol-1-yl)anilino]methyl]phenol
CID 115951099
3-Fluoro-5-[[2-(triazol-1-yl)anilino]methyl]phenol
CID 116448341
4-Chloro-5-fluoro-2-(3-phenyltriazol-4-yl)phenol
CID 136730890
4-Chloro-2-[(pyridin-3-ylamino)methyl]phenol
CID 28430216
2-[[4-(3-Chlorophenyl)triazol-1-yl]methyl]phenol
CID 162354257
4-Chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 43534906
4-Chloro-2-[[(1-ethylpyrazol-4-yl)amino]methyl]phenol
CID 43543438
4-Chloro-2-[(2-imidazol-1-ylanilino)methyl]phenol
CID 43673555
4-[[2-(Triazol-1-yl)anilino]methyl]phenol
CID 43676074

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol (CID 43676172) is 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol is Oc1ccc(Cl)cc1CNc1ccccc1-n1ccnn1.
What is the InChIKey of 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
The InChIKey is XAMXSSGYLCNBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-12-5-6-15(21)11(9-12)10-17-13-3-1-2-4-14(13)20-8-7-18-19-20/h1-9,17,21H,10H2.
What are the key properties of 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol?
4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol has a molecular weight of 300.75 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(triazol-1-yl)anilino]methyl]phenol is sourced from PubChem (CID 43676172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).