4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione

C13H15FN4S2 — CID 27271312

IUPAC4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-n2c(CN3CCSCC3)n[nH]c2=S)c1
InChIInChI=1S/C13H15FN4S2/c14-10-2-1-3-11(8-10)18-12(15-16-13(18)19)9-17-4-6-20-7-5-17/h1-3,8H,4-7,9H2,(H,16,19)
InChIKeyRJDYERWQFAFLBB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.62
Rot. Bonds3

About 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione

4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 27271312) has the molecular formula C13H15FN4S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID27271312
Molecular FormulaC13H15FN4S2
Molecular Weight310.42 g/mol
Exact Mass310.07
IUPAC Name4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-n2c(CN3CCSCC3)n[nH]c2=S)c1
InChIInChI=1S/C13H15FN4S2/c14-10-2-1-3-11(8-10)18-12(15-16-13(18)19)9-17-4-6-20-7-5-17/h1-3,8H,4-7,9H2,(H,16,19)
InChIKeyRJDYERWQFAFLBB-UHFFFAOYSA-N
XLogP2.62
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 27271312) is 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is Fc1cccc(-n2c(CN3CCSCC3)n[nH]c2=S)c1.
What is the InChIKey of 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RJDYERWQFAFLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S2/c14-10-2-1-3-11(8-10)18-12(15-16-13(18)19)9-17-4-6-20-7-5-17/h1-3,8H,4-7,9H2,(H,16,19).
What are the key properties of 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27271312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).