4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol

C14H12ClN3O3 — CID 21390066

IUPAC4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol
SMILESCOc1cc(-n2nc3ccc(Cl)cc3n2)c(OC)cc1O
InChIInChI=1S/C14H12ClN3O3/c1-20-13-7-12(19)14(21-2)6-11(13)18-16-9-4-3-8(15)5-10(9)17-18/h3-7,19H,1-2H3
InChIKeyGHIAUNJOBKWEIT-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.80
Rot. Bonds3

About 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol

4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol (PubChem CID 21390066) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol.

Molecular Properties

Compound Name4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol
PubChem CID21390066
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol
SMILESCOc1cc(-n2nc3ccc(Cl)cc3n2)c(OC)cc1O
InChIInChI=1S/C14H12ClN3O3/c1-20-13-7-12(19)14(21-2)6-11(13)18-16-9-4-3-8(15)5-10(9)17-18/h3-7,19H,1-2H3
InChIKeyGHIAUNJOBKWEIT-UHFFFAOYSA-N
XLogP2.80
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol?
The IUPAC name of 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol (CID 21390066) is 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol.
What is the SMILES notation for 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol?
The canonical SMILES for 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol is COc1cc(-n2nc3ccc(Cl)cc3n2)c(OC)cc1O.
What is the InChIKey of 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol?
The InChIKey is GHIAUNJOBKWEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-20-13-7-12(19)14(21-2)6-11(13)18-16-9-4-3-8(15)5-10(9)17-18/h3-7,19H,1-2H3.
What are the key properties of 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol?
4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol has a molecular weight of 305.72 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorobenzotriazol-2-yl)-2,5-dimethoxyphenol is sourced from PubChem (CID 21390066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).