5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

C19H19FN4OS — CID 4659810

IUPAC5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESFc1cccc(-c2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C19H19FN4OS/c20-16-6-4-5-15(13-16)18-21-23(14-22-9-11-25-12-10-22)19(26)24(18)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeySKFOHXSVLFGUSF-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.50
Rot. Bonds4

About 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 4659810) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID4659810
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESFc1cccc(-c2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C19H19FN4OS/c20-16-6-4-5-15(13-16)18-21-23(14-22-9-11-25-12-10-22)19(26)24(18)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeySKFOHXSVLFGUSF-UHFFFAOYSA-N
XLogP3.50
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 4659810) is 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is Fc1cccc(-c2nn(CN3CCOCC3)c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is SKFOHXSVLFGUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS/c20-16-6-4-5-15(13-16)18-21-23(14-22-9-11-25-12-10-22)19(26)24(18)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2.
What are the key properties of 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 370.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 4659810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).