5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C15H20FN5O2S2 — CID 35946899

IUPAC5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2F)nn(CN2CCN(S(C)(=O)=O)CC2)c1=S
InChIInChI=1S/C15H20FN5O2S2/c1-18-14(12-5-3-4-6-13(12)16)17-21(15(18)24)11-19-7-9-20(10-8-19)25(2,22)23/h3-6H,7-11H2,1-2H3
InChIKeyKACAGPXUWDJLJD-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.29
Rot. Bonds4

About 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 35946899) has the molecular formula C15H20FN5O2S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID35946899
Molecular FormulaC15H20FN5O2S2
Molecular Weight385.49 g/mol
Exact Mass385.10
IUPAC Name5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2F)nn(CN2CCN(S(C)(=O)=O)CC2)c1=S
InChIInChI=1S/C15H20FN5O2S2/c1-18-14(12-5-3-4-6-13(12)16)17-21(15(18)24)11-19-7-9-20(10-8-19)25(2,22)23/h3-6H,7-11H2,1-2H3
InChIKeyKACAGPXUWDJLJD-UHFFFAOYSA-N
XLogP1.29
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-fluorophenyl)-4-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 31056941
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233221
methyl (2S)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233214
4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18283694
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
4-benzyl-5-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2119103
methyl (2S,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938075
2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9322749
4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 2357253
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55352019

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 35946899) is 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2F)nn(CN2CCN(S(C)(=O)=O)CC2)c1=S.
What is the InChIKey of 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is KACAGPXUWDJLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O2S2/c1-18-14(12-5-3-4-6-13(12)16)17-21(15(18)24)11-19-7-9-20(10-8-19)25(2,22)23/h3-6H,7-11H2,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 385.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 35946899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).