1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole

C18H13ClN4 — CID 155546950

IUPAC1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole
SMILESClc1ccc(-c2ccc(Cn3nnc4ccccc43)cn2)cc1
InChIInChI=1S/C18H13ClN4/c19-15-8-6-14(7-9-15)16-10-5-13(11-20-16)12-23-18-4-2-1-3-17(18)21-22-23/h1-11H,12H2
InChIKeyLVEIULPPQZLUAR-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.20
Rot. Bonds3

About 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole

1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole (PubChem CID 155546950) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole
PubChem CID155546950
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole
SMILESClc1ccc(-c2ccc(Cn3nnc4ccccc43)cn2)cc1
InChIInChI=1S/C18H13ClN4/c19-15-8-6-14(7-9-15)16-10-5-13(11-20-16)12-23-18-4-2-1-3-17(18)21-22-23/h1-11H,12H2
InChIKeyLVEIULPPQZLUAR-UHFFFAOYSA-N
XLogP4.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole?
The IUPAC name of 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole (CID 155546950) is 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole.
What is the SMILES notation for 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole?
The canonical SMILES for 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole is Clc1ccc(-c2ccc(Cn3nnc4ccccc43)cn2)cc1.
What is the InChIKey of 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole?
The InChIKey is LVEIULPPQZLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4/c19-15-8-6-14(7-9-15)16-10-5-13(11-20-16)12-23-18-4-2-1-3-17(18)21-22-23/h1-11H,12H2.
What are the key properties of 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole?
1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole has a molecular weight of 320.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]benzotriazole is sourced from PubChem (CID 155546950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).