5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole

C17H15BrN6O — CID 67609162

IUPAC5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole
SMILESBrc1c(OCn2nnc3ccccc32)ccc2c1nnn2CC1CC1
InChIInChI=1S/C17H15BrN6O/c18-16-15(25-10-24-13-4-2-1-3-12(13)19-21-24)8-7-14-17(16)20-22-23(14)9-11-5-6-11/h1-4,7-8,11H,5-6,9-10H2
InChIKeyJEMGNMAXTMCDNA-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.38
Rot. Bonds5

About 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole

5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole (PubChem CID 67609162) has the molecular formula C17H15BrN6O and a molecular weight of 399.25 g/mol. Its IUPAC name is 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole.

Molecular Properties

Compound Name5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole
PubChem CID67609162
Molecular FormulaC17H15BrN6O
Molecular Weight399.25 g/mol
Exact Mass398.05
IUPAC Name5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole
SMILESBrc1c(OCn2nnc3ccccc32)ccc2c1nnn2CC1CC1
InChIInChI=1S/C17H15BrN6O/c18-16-15(25-10-24-13-4-2-1-3-12(13)19-21-24)8-7-14-17(16)20-22-23(14)9-11-5-6-11/h1-4,7-8,11H,5-6,9-10H2
InChIKeyJEMGNMAXTMCDNA-UHFFFAOYSA-N
XLogP3.38
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole?
The IUPAC name of 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole (CID 67609162) is 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole.
What is the SMILES notation for 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole?
The canonical SMILES for 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole is Brc1c(OCn2nnc3ccccc32)ccc2c1nnn2CC1CC1.
What is the InChIKey of 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole?
The InChIKey is JEMGNMAXTMCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O/c18-16-15(25-10-24-13-4-2-1-3-12(13)19-21-24)8-7-14-17(16)20-22-23(14)9-11-5-6-11/h1-4,7-8,11H,5-6,9-10H2.
What are the key properties of 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole?
5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole has a molecular weight of 399.25 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzotriazol-1-ylmethoxy)-4-bromo-1-(cyclopropylmethyl)benzotriazole is sourced from PubChem (CID 67609162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).