5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C26H23F2N5O2S — CID 139198040

IUPAC5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccc(/C=N/n2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(CN3CCOCC3)c2=S)cc1
InChIInChI=1S/C26H23F2N5O2S/c27-21-9-6-19(7-10-21)17-29-33-25(30-32(26(33)36)18-31-12-14-34-15-13-31)20-8-11-23(28)24(16-20)35-22-4-2-1-3-5-22/h1-11,16-17H,12-15,18H2/b29-17+
InChIKeyRQTTWWAGVVKSDK-STBIYBPSSA-N
MW507.57 g/mol
LogP5.32
Rot. Bonds7

About 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 139198040) has the molecular formula C26H23F2N5O2S and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID139198040
Molecular FormulaC26H23F2N5O2S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccc(/C=N/n2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(CN3CCOCC3)c2=S)cc1
InChIInChI=1S/C26H23F2N5O2S/c27-21-9-6-19(7-10-21)17-29-33-25(30-32(26(33)36)18-31-12-14-34-15-13-31)20-8-11-23(28)24(16-20)35-22-4-2-1-3-5-22/h1-11,16-17H,12-15,18H2/b29-17+
InChIKeyRQTTWWAGVVKSDK-STBIYBPSSA-N
XLogP5.32
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-Ethoxyphenyl)-4-((3-fluorobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6878340
3-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 139147719
4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 139198041
3-(2-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3460867
3-(4-fluorophenyl)-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3499859
4-(((E)-(4-(Benzyloxy)phenyl)methylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879095
5-(3-Ethoxyphenyl)-4-((2-fluorobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879308
5-(3-Ethoxyphenyl)-4-((3-phenoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880244
4-((2-Fluorobenzylidene)amino)-5-(3-isopropoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6888077
5-(4-Fluorophenyl)-4-((3-phenoxybenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 9560693
4-((3-(Benzyloxy)benzylidene)amino)-5-(2-F-PH)4H-1,2,4-triazol-3-YL hydrosulfide
CID 9621710
4-(((E)-(3-(Benzyloxy)phenyl)methylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 9663578

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 139198040) is 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is Fc1ccc(/C=N/n2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(CN3CCOCC3)c2=S)cc1.
What is the InChIKey of 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is RQTTWWAGVVKSDK-STBIYBPSSA-N. The full InChI is InChI=1S/C26H23F2N5O2S/c27-21-9-6-19(7-10-21)17-29-33-25(30-32(26(33)36)18-31-12-14-34-15-13-31)20-8-11-23(28)24(16-20)35-22-4-2-1-3-5-22/h1-11,16-17H,12-15,18H2/b29-17+.
What are the key properties of 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 507.57 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 139198040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).