2-(3-chlorophenyl)-5-methoxybenzotriazole

C13H10ClN3O — CID 54422674

IUPAC2-(3-chlorophenyl)-5-methoxybenzotriazole
SMILESCOc1ccc2nn(-c3cccc(Cl)c3)nc2c1
InChIInChI=1S/C13H10ClN3O/c1-18-11-5-6-12-13(8-11)16-17(15-12)10-4-2-3-9(14)7-10/h2-8H,1H3
InChIKeyCWSFWMRMEPVONN-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.08
Rot. Bonds2

About 2-(3-chlorophenyl)-5-methoxybenzotriazole

2-(3-chlorophenyl)-5-methoxybenzotriazole (PubChem CID 54422674) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methoxybenzotriazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methoxybenzotriazole
PubChem CID54422674
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name2-(3-chlorophenyl)-5-methoxybenzotriazole
SMILESCOc1ccc2nn(-c3cccc(Cl)c3)nc2c1
InChIInChI=1S/C13H10ClN3O/c1-18-11-5-6-12-13(8-11)16-17(15-12)10-4-2-3-9(14)7-10/h2-8H,1H3
InChIKeyCWSFWMRMEPVONN-UHFFFAOYSA-N
XLogP3.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methoxybenzotriazole?
The IUPAC name of 2-(3-chlorophenyl)-5-methoxybenzotriazole (CID 54422674) is 2-(3-chlorophenyl)-5-methoxybenzotriazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methoxybenzotriazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-methoxybenzotriazole is COc1ccc2nn(-c3cccc(Cl)c3)nc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methoxybenzotriazole?
The InChIKey is CWSFWMRMEPVONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-18-11-5-6-12-13(8-11)16-17(15-12)10-4-2-3-9(14)7-10/h2-8H,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-methoxybenzotriazole?
2-(3-chlorophenyl)-5-methoxybenzotriazole has a molecular weight of 259.70 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methoxybenzotriazole is sourced from PubChem (CID 54422674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).