1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole

C19H20BrN3O2 — CID 72546694

IUPAC1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
SMILESCOCO[C@@H](c1ccc(Br)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyKBPPMMMKJPYVTI-OALUTQOASA-N
MW402.29 g/mol
LogP4.19
Rot. Bonds8

About 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole

1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole (PubChem CID 72546694) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole.

Molecular Properties

Compound Name1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
PubChem CID72546694
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
SMILESCOCO[C@@H](c1ccc(Br)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyKBPPMMMKJPYVTI-OALUTQOASA-N
XLogP4.19
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
The IUPAC name of 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole (CID 72546694) is 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole.
What is the SMILES notation for 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
The canonical SMILES for 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole is COCO[C@@H](c1ccc(Br)cc1)[C@@H](Cn1ccnn1)c1ccccc1.
What is the InChIKey of 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
The InChIKey is KBPPMMMKJPYVTI-OALUTQOASA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-24-14-25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole?
1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole has a molecular weight of 402.29 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(4-bromophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole is sourced from PubChem (CID 72546694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).