2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione

C21H25N5O3S2 — CID 25328720

IUPAC2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C21H25N5O3S2/c1-29-20-10-6-5-9-19(20)25-16-22-26(21(25)30)17-23-11-13-24(14-12-23)31(27,28)15-18-7-3-2-4-8-18/h2-10,16H,11-15,17H2,1H3
InChIKeyKRDVTYNBAQLRKS-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.52
Rot. Bonds7

About 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione

2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione (PubChem CID 25328720) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
PubChem CID25328720
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C21H25N5O3S2/c1-29-20-10-6-5-9-19(20)25-16-22-26(21(25)30)17-23-11-13-24(14-12-23)31(27,28)15-18-7-3-2-4-8-18/h2-10,16H,11-15,17H2,1H3
InChIKeyKRDVTYNBAQLRKS-UHFFFAOYSA-N
XLogP2.52
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
4-(2-methoxyphenyl)-2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 39008487
1-benzylsulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8694199
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
1-[(3R)-1-benzylsulfonylpiperidin-3-yl]-4-(2-methoxyphenyl)piperazine
CID 42291255
4-benzyl-5-[(4-ethylphenoxy)methyl]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 5237304
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 46697351
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539558

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione (CID 25328720) is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione is COc1ccccc1-n1cnn(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The InChIKey is KRDVTYNBAQLRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-29-20-10-6-5-9-19(20)25-16-22-26(21(25)30)17-23-11-13-24(14-12-23)31(27,28)15-18-7-3-2-4-8-18/h2-10,16H,11-15,17H2,1H3.
What are the key properties of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione has a molecular weight of 459.60 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 25328720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).