[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate

C13H13N3O3 — CID 86819658

IUPAC[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate
SMILESO=C(O[C@H]1CCOC1)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C13H13N3O3/c17-13(19-12-5-6-18-7-12)10-1-3-11(4-2-10)16-8-14-15-9-16/h1-4,8-9,12H,5-7H2/t12-/m0/s1
InChIKeyFHFDDFIZVBHLBL-LBPRGKRZSA-N
MW259.26 g/mol
LogP1.21
Rot. Bonds3

About [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate

[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate (PubChem CID 86819658) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate
PubChem CID86819658
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate
SMILESO=C(O[C@H]1CCOC1)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C13H13N3O3/c17-13(19-12-5-6-18-7-12)10-1-3-11(4-2-10)16-8-14-15-9-16/h1-4,8-9,12H,5-7H2/t12-/m0/s1
InChIKeyFHFDDFIZVBHLBL-LBPRGKRZSA-N
XLogP1.21
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate (CID 86819658) is [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate is O=C(O[C@H]1CCOC1)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is FHFDDFIZVBHLBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-13(19-12-5-6-18-7-12)10-1-3-11(4-2-10)16-8-14-15-9-16/h1-4,8-9,12H,5-7H2/t12-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate?
[(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 259.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 86819658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).