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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Related Compounds

methyl 6-[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]pyridine-2-carboxylate
CID 167755753
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl (2S,4aR,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 157041299
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913
methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 166139318
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872

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).