4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole

C19H23N3O4 — CID 122548079

IUPAC4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole
SMILESC#CCOC[C@@H](Cn1cc(COC[C@H]2CO2)nn1)OCc1ccccc1
InChIInChI=1S/C19H23N3O4/c1-2-8-23-13-18(25-11-16-6-4-3-5-7-16)10-22-9-17(20-21-22)12-24-14-19-15-26-19/h1,3-7,9,18-19H,8,10-15H2/t18-,19+/m1/s1
InChIKeyCLJFJZJXKUUCHR-MOPGFXCFSA-N
MW357.41 g/mol
LogP1.43
Rot. Bonds12

About 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole

4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole (PubChem CID 122548079) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole.

Molecular Properties

Compound Name4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole
PubChem CID122548079
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole
SMILESC#CCOC[C@@H](Cn1cc(COC[C@H]2CO2)nn1)OCc1ccccc1
InChIInChI=1S/C19H23N3O4/c1-2-8-23-13-18(25-11-16-6-4-3-5-7-16)10-22-9-17(20-21-22)12-24-14-19-15-26-19/h1,3-7,9,18-19H,8,10-15H2/t18-,19+/m1/s1
InChIKeyCLJFJZJXKUUCHR-MOPGFXCFSA-N
XLogP1.43
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole?
The IUPAC name of 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole (CID 122548079) is 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole.
What is the SMILES notation for 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole?
The canonical SMILES for 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole is C#CCOC[C@@H](Cn1cc(COC[C@H]2CO2)nn1)OCc1ccccc1.
What is the InChIKey of 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole?
The InChIKey is CLJFJZJXKUUCHR-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-8-23-13-18(25-11-16-6-4-3-5-7-16)10-22-9-17(20-21-22)12-24-14-19-15-26-19/h1,3-7,9,18-19H,8,10-15H2/t18-,19+/m1/s1.
What are the key properties of 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole?
4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole has a molecular weight of 357.41 g/mol, XLogP of 1.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxiran-2-yl]methoxymethyl]-1-[(2R)-2-phenylmethoxy-3-prop-2-ynoxypropyl]triazole is sourced from PubChem (CID 122548079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).