4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

C19H20FN5OS — CID 135485996

IUPAC4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H20FN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27)/b21-12+
InChIKeyIMTXGVUKDBUVSV-CIAFOILYSA-N
MW385.47 g/mol
LogP4.18
Rot. Bonds6

About 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135485996) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135485996
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H20FN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27)/b21-12+
InChIKeyIMTXGVUKDBUVSV-CIAFOILYSA-N
XLogP4.18
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1398369
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136736760
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135495585
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
3-cyclohexyl-4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630078
3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 22525071
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 135485996) is 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IMTXGVUKDBUVSV-CIAFOILYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c1-3-24(4-2)14-10-9-13(17(26)11-14)12-21-25-18(22-23-19(25)27)15-7-5-6-8-16(15)20/h5-12,26H,3-4H2,1-2H3,(H,23,27)/b21-12+.
What are the key properties of 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 385.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135485996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).