4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole

C18H11BrClFN4 — CID 155566352

IUPAC4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
SMILESFc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIInChI=1S/C18H11BrClFN4/c19-14-2-1-3-17-18(14)23-24-25(17)10-11-4-7-16(22-9-11)13-6-5-12(20)8-15(13)21/h1-9H,10H2
InChIKeyLISMEBVADPOBBY-UHFFFAOYSA-N
MW417.67 g/mol
LogP5.10
Rot. Bonds3

About 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole

4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole (PubChem CID 155566352) has the molecular formula C18H11BrClFN4 and a molecular weight of 417.67 g/mol. Its IUPAC name is 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
PubChem CID155566352
Molecular FormulaC18H11BrClFN4
Molecular Weight417.67 g/mol
Exact Mass415.98
IUPAC Name4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
SMILESFc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIInChI=1S/C18H11BrClFN4/c19-14-2-1-3-17-18(14)23-24-25(17)10-11-4-7-16(22-9-11)13-6-5-12(20)8-15(13)21/h1-9H,10H2
InChIKeyLISMEBVADPOBBY-UHFFFAOYSA-N
XLogP5.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole (CID 155566352) is 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole is Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3c(Br)cccc32)cn1.
What is the InChIKey of 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
The InChIKey is LISMEBVADPOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClFN4/c19-14-2-1-3-17-18(14)23-24-25(17)10-11-4-7-16(22-9-11)13-6-5-12(20)8-15(13)21/h1-9H,10H2.
What are the key properties of 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole has a molecular weight of 417.67 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole is sourced from PubChem (CID 155566352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).