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

C13H15FN4S2 — CID 5135823

IUPAC4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-n1c(CN2CCSCC2)n[nH]c1=S
InChIInChI=1S/C13H15FN4S2/c14-10-3-1-2-4-11(10)18-12(15-16-13(18)19)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H,16,19)
InChIKeyZTWYUPXGOYCKHU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.62
Rot. Bonds3

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

4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5135823) has the molecular formula C13H15FN4S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5135823
Molecular FormulaC13H15FN4S2
Molecular Weight310.42 g/mol
Exact Mass310.07
IUPAC Name4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1-n1c(CN2CCSCC2)n[nH]c1=S
InChIInChI=1S/C13H15FN4S2/c14-10-3-1-2-4-11(10)18-12(15-16-13(18)19)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H,16,19)
InChIKeyZTWYUPXGOYCKHU-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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Related Compounds

4-(2-chlorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 791040
4-(4-methylphenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 791037
3-benzyl-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 72712305
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139238180
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 30449673
4-(2-fluorophenyl)-3-(5-phenylpyrazolidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 74729409
3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 154882662
3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 106326127
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 155815193
4-(2,3-difluorophenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61077196
3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81488222

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 5135823) is 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is Fc1ccccc1-n1c(CN2CCSCC2)n[nH]c1=S.
What is the InChIKey of 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZTWYUPXGOYCKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S2/c14-10-3-1-2-4-11(10)18-12(15-16-13(18)19)9-17-5-7-20-8-6-17/h1-4H,5-9H2,(H,16,19).
What are the key properties of 4-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-(2-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-(2-fluorophenyl)-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5135823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).