[2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate

C21H16BrN3O2 — CID 91173202

IUPAC[2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate
SMILESO=C(OC(Cn1nnc2ccccc21)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C21H16BrN3O2/c22-17-10-6-9-16(13-17)20(27-21(26)15-7-2-1-3-8-15)14-25-19-12-5-4-11-18(19)23-24-25/h1-13,20H,14H2
InChIKeyBFAKGKLXJRIARP-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.79
Rot. Bonds5

About [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate

[2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate (PubChem CID 91173202) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate
PubChem CID91173202
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name[2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate
SMILESO=C(OC(Cn1nnc2ccccc21)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C21H16BrN3O2/c22-17-10-6-9-16(13-17)20(27-21(26)15-7-2-1-3-8-15)14-25-19-12-5-4-11-18(19)23-24-25/h1-13,20H,14H2
InChIKeyBFAKGKLXJRIARP-UHFFFAOYSA-N
XLogP4.79
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzotriazol-1-yl-acetic acid 2-oxo-2-phenyl-ethyl ester
CID 802044
methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
CID 2823339
Benzotriazol-1-yl-acetic acid 2-(3-bromo-4-methoxy-phenyl)-2-oxo-ethyl ester
CID 653067
2-(Benzotriazol-1-yl)ethyl 3-(dimethylamino)benzoate
CID 127035333
1H-1,2,3-Benzotriazol-1-ylmethyl benzoate
CID 3733202
2-(Benzotriazol-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole
CID 127031994
[2-(Benzotriazol-1-yl)-1-(2-fluorophenyl)ethyl] 4-methylbenzoate
CID 91414298
3-(1H-Benzotriazol-1-yl)-1-(4-fluorobenzoyl)ethyl benzoate
CID 139073138
2-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl benzoate
CID 139073415
Ethyl 4-[(5-fluorobenzotriazol-1-yl)methyl]benzoate
CID 71155387
[2-(Benzotriazol-1-yl)-1-(3-methylphenyl)ethyl] benzoate
CID 90866440
4-Ethyl-benzoic acid 1-benzotriazol-1-ylmethyl-2-oxo-2-p-tolyl-ethyl ester
CID 91085875

Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate?
The IUPAC name of [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate (CID 91173202) is [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate?
The canonical SMILES for [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate is O=C(OC(Cn1nnc2ccccc21)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate?
The InChIKey is BFAKGKLXJRIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-17-10-6-9-16(13-17)20(27-21(26)15-7-2-1-3-8-15)14-25-19-12-5-4-11-18(19)23-24-25/h1-13,20H,14H2.
What are the key properties of [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate?
[2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate has a molecular weight of 422.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-1-yl)-1-(3-bromophenyl)ethyl] benzoate is sourced from PubChem (CID 91173202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).