2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde

C22H20F2N6O3 — CID 159027541

IUPAC2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde
SMILESFc1ccc(-n2nccn2)cc1F.O=CN1CCOC[C@H]1Cc1cccc(-c2ncon2)c1
InChIInChI=1S/C14H15N3O3.C8H5F2N3/c18-10-17-4-5-19-8-13(17)7-11-2-1-3-12(6-11)14-15-9-20-16-14;9-7-2-1-6(5-8(7)10)13-11-3-4-12-13/h1-3,6,9-10,13H,4-5,7-8H2;1-5H/t13-;/m1./s1
InChIKeyJULUOHWBNQKKES-BTQNPOSSSA-N
MW454.44 g/mol
LogP2.68
Rot. Bonds5

About 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde

2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde (PubChem CID 159027541) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde
PubChem CID159027541
Molecular FormulaC22H20F2N6O3
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde
SMILESFc1ccc(-n2nccn2)cc1F.O=CN1CCOC[C@H]1Cc1cccc(-c2ncon2)c1
InChIInChI=1S/C14H15N3O3.C8H5F2N3/c18-10-17-4-5-19-8-13(17)7-11-2-1-3-12(6-11)14-15-9-20-16-14;9-7-2-1-6(5-8(7)10)13-11-3-4-12-13/h1-3,6,9-10,13H,4-5,7-8H2;1-5H/t13-;/m1./s1
InChIKeyJULUOHWBNQKKES-BTQNPOSSSA-N
XLogP2.68
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

[3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)-4-(trifluoromethyl)phenyl]methanone
CID 78114425
[5-fluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71566197
[(3R)-3-[(3-thiophen-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71566268
[3-[(3-thiophen-2-ylphenyl)methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78114294
[3-(1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 134817586
[4-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71565520
(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholine
CID 118936180
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 54772290
[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[4-methyl-3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71565731
3-(hydroxymethyl)morpholine-4-carbaldehyde
CID 87595725
[4-(3-chloro-4-fluorophenyl)morpholin-3-yl]methanol
CID 117009219
tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
CID 118116680

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde (CID 159027541) is 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde is Fc1ccc(-n2nccn2)cc1F.O=CN1CCOC[C@H]1Cc1cccc(-c2ncon2)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde?
The InChIKey is JULUOHWBNQKKES-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H15N3O3.C8H5F2N3/c18-10-17-4-5-19-8-13(17)7-11-2-1-3-12(6-11)14-15-9-20-16-14;9-7-2-1-6(5-8(7)10)13-11-3-4-12-13/h1-3,6,9-10,13H,4-5,7-8H2;1-5H/t13-;/m1./s1.
What are the key properties of 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde?
2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde has a molecular weight of 454.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)triazole;(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 159027541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).