4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole

C17H16BrFN4O — CID 50996717

IUPAC4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole
SMILESCC(F)c1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H16BrFN4O/c1-10(19)12-3-2-8-20-17(12)24-14-7-6-13-16(15(14)18)21-22-23(13)9-11-4-5-11/h2-3,6-8,10-11H,4-5,9H2,1H3
InChIKeyLRYXBSGTIZABJH-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.82
Rot. Bonds5

About 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole

4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole (PubChem CID 50996717) has the molecular formula C17H16BrFN4O and a molecular weight of 391.24 g/mol. Its IUPAC name is 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole
PubChem CID50996717
Molecular FormulaC17H16BrFN4O
Molecular Weight391.24 g/mol
Exact Mass390.05
IUPAC Name4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole
SMILESCC(F)c1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C17H16BrFN4O/c1-10(19)12-3-2-8-20-17(12)24-14-7-6-13-16(15(14)18)21-22-23(13)9-11-4-5-11/h2-3,6-8,10-11H,4-5,9H2,1H3
InChIKeyLRYXBSGTIZABJH-UHFFFAOYSA-N
XLogP4.82
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole (CID 50996717) is 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole is CC(F)c1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole?
The InChIKey is LRYXBSGTIZABJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O/c1-10(19)12-3-2-8-20-17(12)24-14-7-6-13-16(15(14)18)21-22-23(13)9-11-4-5-11/h2-3,6-8,10-11H,4-5,9H2,1H3.
What are the key properties of 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole?
4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole has a molecular weight of 391.24 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopropylmethyl)-5-[[3-(1-fluoroethyl)-2-pyridinyl]oxy]benzotriazole is sourced from PubChem (CID 50996717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).