5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole

C21H26ClN3O — CID 11210958

IUPAC5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole
SMILESCOc1c(-n2nc3ccc(Cl)cc3n2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H26ClN3O/c1-20(2,3)13-10-15(21(4,5)6)19(26-7)18(11-13)25-23-16-9-8-14(22)12-17(16)24-25/h8-12H,1-7H3
InChIKeyDKFFRHXOLSDKKQ-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.68
Rot. Bonds2

About 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole

5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole (PubChem CID 11210958) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole.

Molecular Properties

Compound Name5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole
PubChem CID11210958
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole
SMILESCOc1c(-n2nc3ccc(Cl)cc3n2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H26ClN3O/c1-20(2,3)13-10-15(21(4,5)6)19(26-7)18(11-13)25-23-16-9-8-14(22)12-17(16)24-25/h8-12H,1-7H3
InChIKeyDKFFRHXOLSDKKQ-UHFFFAOYSA-N
XLogP5.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole?
The IUPAC name of 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole (CID 11210958) is 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole.
What is the SMILES notation for 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole?
The canonical SMILES for 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole is COc1c(-n2nc3ccc(Cl)cc3n2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole?
The InChIKey is DKFFRHXOLSDKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-20(2,3)13-10-15(21(4,5)6)19(26-7)18(11-13)25-23-16-9-8-14(22)12-17(16)24-25/h8-12H,1-7H3.
What are the key properties of 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole?
5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole has a molecular weight of 371.91 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-ditert-butyl-2-methoxyphenyl)benzotriazole is sourced from PubChem (CID 11210958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).