(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol

C17H16BrN3O — CID 72547202

IUPAC(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol
SMILESO[C@@H](c1ccccc1)[C@H](Cn1ccnn1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
InChIKeyFZMGJYBCPDAGRU-SJORKVTESA-N
MW358.24 g/mol
LogP3.56
Rot. Bonds5

About (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol

(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol (PubChem CID 72547202) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol
PubChem CID72547202
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol
SMILESO[C@@H](c1ccccc1)[C@H](Cn1ccnn1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17+/m1/s1
InChIKeyFZMGJYBCPDAGRU-SJORKVTESA-N
XLogP3.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3R)-2-(4-bromophenyl)-3-(methoxymethoxy)-3-phenylpropyl]triazole
CID 72546935
(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
CID 31196420
(1S,2S)-2-(4-bromophenyl)-3-(methylamino)-1-phenylpropan-1-ol
CID 118675731
(1R,2S)-1-(4-bromophenyl)-3-[chloro(methyl)amino]-2-phenylpropan-1-ol
CID 88869712
4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride
CID 66678961
(1R)-1-(2-chlorophenyl)-2-(triazol-1-yl)ethanol
CID 178069277
(S)-(4-bromophenyl)-phenylmethanol
CID 778571
(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol
CID 134822246
1-phenyl-3-(triazol-1-yl)propan-2-amine
CID 86262570
(2S)-1-phenyl-3-(triazol-1-yl)propan-2-amine
CID 99737538
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
(1R)-1-(2-methoxyphenyl)-2-(triazol-1-yl)ethanol
CID 178069278

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol?
The IUPAC name of (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol (CID 72547202) is (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol.
What is the SMILES notation for (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol?
The canonical SMILES for (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol is O[C@@H](c1ccccc1)[C@H](Cn1ccnn1)c1ccc(Br)cc1.
What is the InChIKey of (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol?
The InChIKey is FZMGJYBCPDAGRU-SJORKVTESA-N. The full InChI is InChI=1S/C17H16BrN3O/c18-15-8-6-13(7-9-15)16(12-21-11-10-19-20-21)17(22)14-4-2-1-3-5-14/h1-11,16-17,22H,12H2/t16-,17+/m1/s1.
What are the key properties of (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol?
(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol has a molecular weight of 358.24 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol is sourced from PubChem (CID 72547202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).