5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C19H25N5O2S2 — CID 27367901

IUPAC5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S
InChIInChI=1S/C19H25N5O2S2/c1-3-10-23-17(2)20-24(19(23)27)16-21-11-13-22(14-12-21)28(25,26)15-9-18-7-5-4-6-8-18/h3-9,15H,1,10-14,16H2,2H3/b15-9+
InChIKeyKMIUAARKGNUEMF-OQLLNIDSSA-N
MW419.58 g/mol
LogP2.48
Rot. Bonds7

About 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 27367901) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID27367901
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S
InChIInChI=1S/C19H25N5O2S2/c1-3-10-23-17(2)20-24(19(23)27)16-21-11-13-22(14-12-21)28(25,26)15-9-18-7-5-4-6-8-18/h3-9,15H,1,10-14,16H2,2H3/b15-9+
InChIKeyKMIUAARKGNUEMF-OQLLNIDSSA-N
XLogP2.48
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9235075
5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27368248
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9235343
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 26011182
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 78820098
1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 17477615
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9241580
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 4834365
2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 27367901) is 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=S.
What is the InChIKey of 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is KMIUAARKGNUEMF-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-3-10-23-17(2)20-24(19(23)27)16-21-11-13-22(14-12-21)28(25,26)15-9-18-7-5-4-6-8-18/h3-9,15H,1,10-14,16H2,2H3/b15-9+.
What are the key properties of 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 419.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27367901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).