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

C16H23N5O3S2 — CID 9234946

IUPAC4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCCn1cnn(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1=S
InChIInChI=1S/C16H23N5O3S2/c1-3-19-12-17-21(16(19)25)13-18-8-10-20(11-9-18)26(22,23)15-6-4-14(24-2)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyORLQQAZGSFYMCT-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.41
Rot. Bonds6

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

4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 9234946) has the molecular formula C16H23N5O3S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID9234946
Molecular FormulaC16H23N5O3S2
Molecular Weight397.53 g/mol
Exact Mass397.12
IUPAC Name4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCCn1cnn(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1=S
InChIInChI=1S/C16H23N5O3S2/c1-3-19-12-17-21(16(19)25)13-18-8-10-20(11-9-18)26(22,23)15-6-4-14(24-2)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyORLQQAZGSFYMCT-UHFFFAOYSA-N
XLogP1.41
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.41
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

2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9243841
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9244184
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 24505258
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazole-2-thione
CID 46809611
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
4-ethyl-1-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-methylpiperidine-2,6-dione
CID 9234930
5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626863
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
1-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 90533550
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 17060302

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 9234946) is 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione is CCn1cnn(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1=S.
What is the InChIKey of 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ORLQQAZGSFYMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S2/c1-3-19-12-17-21(16(19)25)13-18-8-10-20(11-9-18)26(22,23)15-6-4-14(24-2)5-7-15/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 397.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9234946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).