1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole

C14H12ClN3O — CID 90392764

IUPAC1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
SMILESCOc1cc(Cn2nnc3ccccc32)ccc1Cl
InChIInChI=1S/C14H12ClN3O/c1-19-14-8-10(6-7-11(14)15)9-18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3
InChIKeyGBHLOMYZTJNVLL-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.14
Rot. Bonds3

About 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole

1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole (PubChem CID 90392764) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
PubChem CID90392764
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole
SMILESCOc1cc(Cn2nnc3ccccc32)ccc1Cl
InChIInChI=1S/C14H12ClN3O/c1-19-14-8-10(6-7-11(14)15)9-18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3
InChIKeyGBHLOMYZTJNVLL-UHFFFAOYSA-N
XLogP3.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole?
The IUPAC name of 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole (CID 90392764) is 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole?
The canonical SMILES for 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole is COc1cc(Cn2nnc3ccccc32)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole?
The InChIKey is GBHLOMYZTJNVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-19-14-8-10(6-7-11(14)15)9-18-13-5-3-2-4-12(13)16-17-18/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole?
1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole has a molecular weight of 273.72 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methoxyphenyl)methyl]benzotriazole is sourced from PubChem (CID 90392764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).