5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole

C13H16BrN3O2 — CID 170334493

IUPAC5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole
SMILESCOCc1c(Br)ccc2c1nnn2C1CCOCC1
InChIInChI=1S/C13H16BrN3O2/c1-18-8-10-11(14)2-3-12-13(10)15-16-17(12)9-4-6-19-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeySCORELKXSBDSOD-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds3

About 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole

5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole (PubChem CID 170334493) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole.

Molecular Properties

Compound Name5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole
PubChem CID170334493
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole
SMILESCOCc1c(Br)ccc2c1nnn2C1CCOCC1
InChIInChI=1S/C13H16BrN3O2/c1-18-8-10-11(14)2-3-12-13(10)15-16-17(12)9-4-6-19-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeySCORELKXSBDSOD-UHFFFAOYSA-N
XLogP2.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole?
The IUPAC name of 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole (CID 170334493) is 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole.
What is the SMILES notation for 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole?
The canonical SMILES for 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole is COCc1c(Br)ccc2c1nnn2C1CCOCC1.
What is the InChIKey of 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole?
The InChIKey is SCORELKXSBDSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-18-8-10-11(14)2-3-12-13(10)15-16-17(12)9-4-6-19-7-5-9/h2-3,9H,4-8H2,1H3.
What are the key properties of 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole?
5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole has a molecular weight of 326.19 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole is sourced from PubChem (CID 170334493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).