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

C19H25N5O2S2 — CID 9235075

IUPAC4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C19H25N5O2S2/c1-16-20-23(19(27)24(16)18-7-8-18)15-21-10-12-22(13-11-21)28(25,26)14-9-17-5-3-2-4-6-17/h2-6,9,14,18H,7-8,10-13,15H2,1H3/b14-9+
InChIKeyBQDLIQDUCGQTPN-NTEUORMPSA-N
MW419.58 g/mol
LogP2.63
Rot. Bonds6

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

4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 9235075) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID9235075
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(=S)n1C1CC1
InChIInChI=1S/C19H25N5O2S2/c1-16-20-23(19(27)24(16)18-7-8-18)15-21-10-12-22(13-11-21)28(25,26)14-9-17-5-3-2-4-6-17/h2-6,9,14,18H,7-8,10-13,15H2,1H3/b14-9+
InChIKeyBQDLIQDUCGQTPN-NTEUORMPSA-N
XLogP2.63
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18283694
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
4-cyclopropyl-5-methyl-2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 39999890
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 17454186
3-[[4-(2-phenylethenylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 4834365
1-(4-methoxyphenyl)-3-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 17477615
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-ol
CID 111105700
N-cyclohexyl-N-ethyl-2-[4-[(Z)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 97427429
1-[(6-methyl-2-pyridinyl)methyl]-4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepane
CID 74227072
4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626976

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 9235075) is 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is BQDLIQDUCGQTPN-NTEUORMPSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c1-16-20-23(19(27)24(16)18-7-8-18)15-21-10-12-22(13-11-21)28(25,26)14-9-17-5-3-2-4-6-17/h2-6,9,14,18H,7-8,10-13,15H2,1H3/b14-9+.
What are the key properties of 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 419.58 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).