methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate

C14H15N3O4 — CID 167982177

IUPACmethyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn([C@@H]3COC[C@H]3O)nn2)c1
InChIInChI=1S/C14H15N3O4/c1-20-14(19)10-4-2-3-9(5-10)11-6-17(16-15-11)12-7-21-8-13(12)18/h2-6,12-13,18H,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyBPHMGQPJXPWFIN-CHWSQXEVSA-N
MW289.29 g/mol
LogP0.66
Rot. Bonds3

About methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate

methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate (PubChem CID 167982177) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate
PubChem CID167982177
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cn([C@@H]3COC[C@H]3O)nn2)c1
InChIInChI=1S/C14H15N3O4/c1-20-14(19)10-4-2-3-9(5-10)11-6-17(16-15-11)12-7-21-8-13(12)18/h2-6,12-13,18H,7-8H2,1H3/t12-,13-/m1/s1
InChIKeyBPHMGQPJXPWFIN-CHWSQXEVSA-N
XLogP0.66
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate?
The IUPAC name of methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate (CID 167982177) is methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate is COC(=O)c1cccc(-c2cn([C@@H]3COC[C@H]3O)nn2)c1.
What is the InChIKey of methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate?
The InChIKey is BPHMGQPJXPWFIN-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-20-14(19)10-4-2-3-9(5-10)11-6-17(16-15-11)12-7-21-8-13(12)18/h2-6,12-13,18H,7-8H2,1H3/t12-,13-/m1/s1.
What are the key properties of methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate?
methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate has a molecular weight of 289.29 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(3R,4S)-4-hydroxyoxolan-3-yl]triazol-4-yl]benzoate is sourced from PubChem (CID 167982177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).