[(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate

C14H13ClFN3O3 — CID 99781157

IUPAC[(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
SMILESO=C(OC[C@H]1CCOC1)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN3O3/c15-10-2-1-3-12(13(10)16)19-6-11(17-18-19)14(20)22-8-9-4-5-21-7-9/h1-3,6,9H,4-5,7-8H2/t9-/m0/s1
InChIKeyFKQAXZKVUGDGSR-VIFPVBQESA-N
MW325.73 g/mol
LogP2.25
Rot. Bonds4

About [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate

[(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate (PubChem CID 99781157) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
PubChem CID99781157
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name[(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
SMILESO=C(OC[C@H]1CCOC1)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN3O3/c15-10-2-1-3-12(13(10)16)19-6-11(17-18-19)14(20)22-8-9-4-5-21-7-9/h1-3,6,9H,4-5,7-8H2/t9-/m0/s1
InChIKeyFKQAXZKVUGDGSR-VIFPVBQESA-N
XLogP2.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate 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]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate (CID 99781157) is [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate is O=C(OC[C@H]1CCOC1)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
The InChIKey is FKQAXZKVUGDGSR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c15-10-2-1-3-12(13(10)16)19-6-11(17-18-19)14(20)22-8-9-4-5-21-7-9/h1-3,6,9H,4-5,7-8H2/t9-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate?
[(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate has a molecular weight of 325.73 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl]methyl 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate is sourced from PubChem (CID 99781157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).