2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione

C20H27FN4O2S — CID 124839097

IUPAC2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC[C@@H]1CN(Cn2nc(-c3ccc(F)cc3)n(C[C@H]3CCCO3)c2=S)CCO1
InChIInChI=1S/C20H27FN4O2S/c1-2-17-12-23(9-11-27-17)14-25-20(28)24(13-18-4-3-10-26-18)19(22-25)15-5-7-16(21)8-6-15/h5-8,17-18H,2-4,9-14H2,1H3/t17-,18-/m1/s1
InChIKeyZKZVUCVHOHJPBF-QZTJIDSGSA-N
MW406.53 g/mol
LogP3.47
Rot. Bonds6

About 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione

2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 124839097) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID124839097
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione
SMILESCC[C@@H]1CN(Cn2nc(-c3ccc(F)cc3)n(C[C@H]3CCCO3)c2=S)CCO1
InChIInChI=1S/C20H27FN4O2S/c1-2-17-12-23(9-11-27-17)14-25-20(28)24(13-18-4-3-10-26-18)19(22-25)15-5-7-16(21)8-6-15/h5-8,17-18H,2-4,9-14H2,1H3/t17-,18-/m1/s1
InChIKeyZKZVUCVHOHJPBF-QZTJIDSGSA-N
XLogP3.47
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione 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 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione (CID 124839097) is 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione is CC[C@@H]1CN(Cn2nc(-c3ccc(F)cc3)n(C[C@H]3CCCO3)c2=S)CCO1.
What is the InChIKey of 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ZKZVUCVHOHJPBF-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-2-17-12-23(9-11-27-17)14-25-20(28)24(13-18-4-3-10-26-18)19(22-25)15-5-7-16(21)8-6-15/h5-8,17-18H,2-4,9-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione?
2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 406.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-ethylmorpholin-4-yl]methyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 124839097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).