[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate

C19H19N3O2 — CID 57391583

IUPAC[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19+/m0/s1
InChIKeySAENKYVBAKDRBL-RBUKOAKNSA-N
MW321.38 g/mol
LogP3.37
Rot. Bonds6

About [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate

[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate (PubChem CID 57391583) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate
PubChem CID57391583
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19+/m0/s1
InChIKeySAENKYVBAKDRBL-RBUKOAKNSA-N
XLogP3.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate?
The IUPAC name of [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate (CID 57391583) is [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate.
What is the SMILES notation for [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate?
The canonical SMILES for [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate is CC(=O)O[C@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1.
What is the InChIKey of [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate?
The InChIKey is SAENKYVBAKDRBL-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-15(23)24-19(17-10-6-3-7-11-17)18(14-22-13-12-20-21-22)16-8-4-2-5-9-16/h2-13,18-19H,14H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate?
[(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate has a molecular weight of 321.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1,2-diphenyl-3-(triazol-1-yl)propyl] acetate is sourced from PubChem (CID 57391583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).