2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol

C15H12ClN3O — CID 162354257

IUPAC2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol
SMILESOc1ccccc1Cn1cc(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C15H12ClN3O/c16-13-6-3-5-11(8-13)14-10-19(18-17-14)9-12-4-1-2-7-15(12)20/h1-8,10,20H,9H2
InChIKeyDLMIXNWLUQZYOQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.35
Rot. Bonds3

About 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol

2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol (PubChem CID 162354257) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol
PubChem CID162354257
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol
SMILESOc1ccccc1Cn1cc(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C15H12ClN3O/c16-13-6-3-5-11(8-13)14-10-19(18-17-14)9-12-4-1-2-7-15(12)20/h1-8,10,20H,9H2
InChIKeyDLMIXNWLUQZYOQ-UHFFFAOYSA-N
XLogP3.35
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol (CID 162354257) is 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol is Oc1ccccc1Cn1cc(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol?
The InChIKey is DLMIXNWLUQZYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-13-6-3-5-11(8-13)14-10-19(18-17-14)9-12-4-1-2-7-15(12)20/h1-8,10,20H,9H2.
What are the key properties of 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol?
2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol has a molecular weight of 285.73 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]phenol is sourced from PubChem (CID 162354257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).