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

C26H23ClFN5O2S — CID 139198041

IUPAC4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1Oc1ccccc1
InChIInChI=1S/C26H23ClFN5O2S/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+
InChIKeyCRKQJFBUFVBGOL-STBIYBPSSA-N
MW524.02 g/mol
LogP5.84
Rot. Bonds7

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

4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 139198041) has the molecular formula C26H23ClFN5O2S and a molecular weight of 524.02 g/mol. Its IUPAC name is 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID139198041
Molecular FormulaC26H23ClFN5O2S
Molecular Weight524.02 g/mol
Exact Mass523.12
IUPAC Name4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESFc1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1Oc1ccccc1
InChIInChI=1S/C26H23ClFN5O2S/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+
InChIKeyCRKQJFBUFVBGOL-STBIYBPSSA-N
XLogP5.84
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 55.84
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

4-((4-Chlorobenzylidene)amino)-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6878504
5-(4-fluoro-3-phenoxyphenyl)-4-[(E)-(4-fluorophenyl)methylideneamino]-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 139198040
5-[(4-chloro-3-methylphenoxy)methyl]-4-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24205546
7,8-Bis(4-chlorophenyl)-2-[[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716532
7,8-Bis(4-chlorophenyl)-2-[2-(4-fluorophenoxy)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716602
7,8-Bis(4-chlorophenyl)-2-[[4-fluoro-3-(2-morpholin-4-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716926
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-fluoro-3-phenoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 139147716
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-[1,2,4]triazolo[4,3-b]pyridazine
CID 141120544
2-[[2-(4-Chlorophenoxy)ethyl-methylamino]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 27084122
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 53376122
5-(2-Fluorophenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
CID 55434466
4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520954

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 139198041) is 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is Fc1ccc(-c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1Oc1ccccc1.
What is the InChIKey of 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is CRKQJFBUFVBGOL-STBIYBPSSA-N. The full InChI is InChI=1S/C26H23ClFN5O2S/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 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 524.02 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-chlorophenyl)methylideneamino]-5-(4-fluoro-3-phenoxyphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 139198041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).