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

C19H20FN5OS — CID 1414946

IUPAC4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H20FN5OS/c1-3-24(4-2)16-10-7-14(17(26)11-16)12-21-25-18(22-23-19(25)27)13-5-8-15(20)9-6-13/h5-12,26H,3-4H2,1-2H3,(H,23,27)
InChIKeyZGIJSKIHSUOPQA-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.18
Rot. Bonds6

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

4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1414946) has the molecular formula C19H20FN5OS and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1414946
Molecular FormulaC19H20FN5OS
Molecular Weight385.47 g/mol
Exact Mass385.14
IUPAC Name4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H20FN5OS/c1-3-24(4-2)16-10-7-14(17(26)11-16)12-21-25-18(22-23-19(25)27)13-5-8-15(20)9-6-13/h5-12,26H,3-4H2,1-2H3,(H,23,27)
InChIKeyZGIJSKIHSUOPQA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 1414946) is 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZGIJSKIHSUOPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5OS/c1-3-24(4-2)16-10-7-14(17(26)11-16)12-21-25-18(22-23-19(25)27)13-5-8-15(20)9-6-13/h5-12,26H,3-4H2,1-2H3,(H,23,27).
What are the key properties of 4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-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-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1414946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).