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

C25H31FN6O3S2 — CID 3877427

IUPAC4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n(Cc3ccc(F)cc3)c2=S)CC1
InChIInChI=1S/C25H31FN6O3S2/c1-28-9-11-29(12-10-28)19-32-25(36)31(18-20-5-7-22(26)8-6-20)24(27-32)21-3-2-4-23(17-21)37(33,34)30-13-15-35-16-14-30/h2-8,17H,9-16,18-19H2,1H3
InChIKeyWMLBNZJNMZZHER-UHFFFAOYSA-N
MW546.69 g/mol
LogP2.49
Rot. Bonds7

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

4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione (PubChem CID 3877427) has the molecular formula C25H31FN6O3S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
PubChem CID3877427
Molecular FormulaC25H31FN6O3S2
Molecular Weight546.69 g/mol
Exact Mass546.19
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
SMILESCN1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n(Cc3ccc(F)cc3)c2=S)CC1
InChIInChI=1S/C25H31FN6O3S2/c1-28-9-11-29(12-10-28)19-32-25(36)31(18-20-5-7-22(26)8-6-20)24(27-32)21-3-2-4-23(17-21)37(33,34)30-13-15-35-16-14-30/h2-8,17H,9-16,18-19H2,1H3
InChIKeyWMLBNZJNMZZHER-UHFFFAOYSA-N
XLogP2.49
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(4-fluorophenyl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 4853571
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
CID 2375552
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
3-(3-morpholin-4-ylsulfonylphenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3803772
3-[[4-benzyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 42985887
4-[3-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]phenyl]sulfonylmorpholine
CID 7465712
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 4701371
1-(3-fluorophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine;hydrochloride
CID 163331829
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione (CID 3877427) is 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione is CN1CCN(Cn2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n(Cc3ccc(F)cc3)c2=S)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is WMLBNZJNMZZHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S2/c1-28-9-11-29(12-10-28)19-32-25(36)31(18-20-5-7-22(26)8-6-20)24(27-32)21-3-2-4-23(17-21)37(33,34)30-13-15-35-16-14-30/h2-8,17H,9-16,18-19H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione?
4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 546.69 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 3877427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).