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

C18H12ClFN4 — CID 155540333

IUPAC1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
SMILESFc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cn1
InChIInChI=1S/C18H12ClFN4/c19-13-6-7-14(15(20)9-13)16-8-5-12(10-21-16)11-24-18-4-2-1-3-17(18)22-23-24/h1-10H,11H2
InChIKeyHRQCIFQHCZNSOV-UHFFFAOYSA-N
MW338.77 g/mol
LogP4.33
Rot. Bonds3

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

1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole (PubChem CID 155540333) has the molecular formula C18H12ClFN4 and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
PubChem CID155540333
Molecular FormulaC18H12ClFN4
Molecular Weight338.77 g/mol
Exact Mass338.07
IUPAC Name1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
SMILESFc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cn1
InChIInChI=1S/C18H12ClFN4/c19-13-6-7-14(15(20)9-13)16-8-5-12(10-21-16)11-24-18-4-2-1-3-17(18)22-23-24/h1-10H,11H2
InChIKeyHRQCIFQHCZNSOV-UHFFFAOYSA-N
XLogP4.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
The IUPAC name of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole (CID 155540333) is 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole.
What is the SMILES notation for 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
The canonical SMILES for 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole is Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cn1.
What is the InChIKey of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
The InChIKey is HRQCIFQHCZNSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4/c19-13-6-7-14(15(20)9-13)16-8-5-12(10-21-16)11-24-18-4-2-1-3-17(18)22-23-24/h1-10H,11H2.
What are the key properties of 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole?
1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole has a molecular weight of 338.77 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole is sourced from PubChem (CID 155540333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).