4-bromo-1-(cyclopentylmethyl)benzotriazole

C12H14BrN3 — CID 146036862

IUPAC4-bromo-1-(cyclopentylmethyl)benzotriazole
SMILESBrc1cccc2c1nnn2CC1CCCC1
InChIInChI=1S/C12H14BrN3/c13-10-6-3-7-11-12(10)14-15-16(11)8-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2
InChIKeyDSBCAXNWINGDFR-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.38
Rot. Bonds2

About 4-bromo-1-(cyclopentylmethyl)benzotriazole

4-bromo-1-(cyclopentylmethyl)benzotriazole (PubChem CID 146036862) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-bromo-1-(cyclopentylmethyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(cyclopentylmethyl)benzotriazole
PubChem CID146036862
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-bromo-1-(cyclopentylmethyl)benzotriazole
SMILESBrc1cccc2c1nnn2CC1CCCC1
InChIInChI=1S/C12H14BrN3/c13-10-6-3-7-11-12(10)14-15-16(11)8-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2
InChIKeyDSBCAXNWINGDFR-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(cyclopropylmethyl)-1H-1,2,3-benzotriazole
CID 146036861
4-bromo-1-methyl-1H-1,2,3-benzotriazole
CID 83821056
4-Bromo-1-(cyclohexylmethyl)-1H-benzo[d][1,2,3]triazole
CID 146036859
4-Bromo-1-isobutyl-1H-benzo[d][1,2,3]triazole
CID 146036860
1-Benzyl-4-bromo-1H-benzo[d][1,2,3]triazole
CID 146036869
4-bromo-1-propyl-1H-1,2,3-benzotriazole
CID 155511507
4-Bromo-1-[(4-fluorophenyl)methyl]benzotriazole
CID 155534303
4-bromo-1-(cyclobutylmethyl)-1H-1,2,3-benzotriazole
CID 155536501
4-Bromo-1-[(2-fluorophenyl)methyl]benzotriazole
CID 155552204
4-Bromo-1-(cyclopropylmethyl)-6-(trifluoromethyl)benzotriazole
CID 155552571
4-bromo-1-(cyclopropylmethyl)-6-fluoro-1H-1,2,3-benzotriazole
CID 155565811
4-Bromo-1-[(3-fluorophenyl)methyl]benzotriazole
CID 155565817

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(cyclopentylmethyl)benzotriazole?
The IUPAC name of 4-bromo-1-(cyclopentylmethyl)benzotriazole (CID 146036862) is 4-bromo-1-(cyclopentylmethyl)benzotriazole.
What is the SMILES notation for 4-bromo-1-(cyclopentylmethyl)benzotriazole?
The canonical SMILES for 4-bromo-1-(cyclopentylmethyl)benzotriazole is Brc1cccc2c1nnn2CC1CCCC1.
What is the InChIKey of 4-bromo-1-(cyclopentylmethyl)benzotriazole?
The InChIKey is DSBCAXNWINGDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c13-10-6-3-7-11-12(10)14-15-16(11)8-9-4-1-2-5-9/h3,6-7,9H,1-2,4-5,8H2.
What are the key properties of 4-bromo-1-(cyclopentylmethyl)benzotriazole?
4-bromo-1-(cyclopentylmethyl)benzotriazole has a molecular weight of 280.17 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(cyclopentylmethyl)benzotriazole is sourced from PubChem (CID 146036862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).