4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C25H31N5O2S2 — CID 27085149

IUPAC4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C25H31N5O2S2/c1-20-26-30(25(33)29(20)18-21-7-3-2-4-8-21)19-27-13-15-28(16-14-27)34(31,32)24-12-11-22-9-5-6-10-23(22)17-24/h2-4,7-8,11-12,17H,5-6,9-10,13-16,18-19H2,1H3
InChIKeyCOXNNCKRGCFVAN-UHFFFAOYSA-N
MW497.69 g/mol
LogP3.61
Rot. Bonds6

About 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 27085149) has the molecular formula C25H31N5O2S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID27085149
Molecular FormulaC25H31N5O2S2
Molecular Weight497.69 g/mol
Exact Mass497.19
IUPAC Name4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C25H31N5O2S2/c1-20-26-30(25(33)29(20)18-21-7-3-2-4-8-21)19-27-13-15-28(16-14-27)34(31,32)24-12-11-22-9-5-6-10-23(22)17-24/h2-4,7-8,11-12,17H,5-6,9-10,13-16,18-19H2,1H3
InChIKeyCOXNNCKRGCFVAN-UHFFFAOYSA-N
XLogP3.61
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310
5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27368248
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31583091
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 29352357
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
CID 3877427
3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 31321073

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 27085149) is 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1nn(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is COXNNCKRGCFVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S2/c1-20-26-30(25(33)29(20)18-21-7-3-2-4-8-21)19-27-13-15-28(16-14-27)34(31,32)24-12-11-22-9-5-6-10-23(22)17-24/h2-4,7-8,11-12,17H,5-6,9-10,13-16,18-19H2,1H3.
What are the key properties of 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 497.69 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 27085149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).