(1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol

C14H16BrN3O — CID 164642287

IUPAC(1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol
SMILESO[C@@H](Cn1nnc2c1CCCC2)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c15-11-5-3-4-10(8-11)14(19)9-18-13-7-2-1-6-12(13)16-17-18/h3-5,8,14,19H,1-2,6-7,9H2/t14-/m0/s1
InChIKeyDZUHGOXVKZHURZ-AWEZNQCLSA-N
MW322.21 g/mol
LogP2.65
Rot. Bonds3

About (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol

(1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol (PubChem CID 164642287) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol
PubChem CID164642287
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name(1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol
SMILESO[C@@H](Cn1nnc2c1CCCC2)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O/c15-11-5-3-4-10(8-11)14(19)9-18-13-7-2-1-6-12(13)16-17-18/h3-5,8,14,19H,1-2,6-7,9H2/t14-/m0/s1
InChIKeyDZUHGOXVKZHURZ-AWEZNQCLSA-N
XLogP2.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol?
The IUPAC name of (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol (CID 164642287) is (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol?
The canonical SMILES for (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol is O[C@@H](Cn1nnc2c1CCCC2)c1cccc(Br)c1.
What is the InChIKey of (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol?
The InChIKey is DZUHGOXVKZHURZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-11-5-3-4-10(8-11)14(19)9-18-13-7-2-1-6-12(13)16-17-18/h3-5,8,14,19H,1-2,6-7,9H2/t14-/m0/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol?
(1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol has a molecular weight of 322.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromophenyl)-2-(4,5,6,7-tetrahydrobenzotriazol-1-yl)ethanol is sourced from PubChem (CID 164642287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).