5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

C14H24N4O2S2 — CID 9184254

IUPAC5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN2CCCCC2)c1=S
InChIInChI=1S/C14H24N4O2S2/c1-16-13(9-12-5-8-22(19,20)10-12)15-18(14(16)21)11-17-6-3-2-4-7-17/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyOTSBVMVTIQSHNH-GFCCVEGCSA-N
MW344.51 g/mol
LogP1.37
Rot. Bonds4

About 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 9184254) has the molecular formula C14H24N4O2S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID9184254
Molecular FormulaC14H24N4O2S2
Molecular Weight344.51 g/mol
Exact Mass344.13
IUPAC Name5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN2CCCCC2)c1=S
InChIInChI=1S/C14H24N4O2S2/c1-16-13(9-12-5-8-22(19,20)10-12)15-18(14(16)21)11-17-6-3-2-4-7-17/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyOTSBVMVTIQSHNH-GFCCVEGCSA-N
XLogP1.37
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 51.37
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

2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42962401
2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52503114
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55430122
2-[[cyclopropyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52501122
2-[[cyclopropyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 98730593
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9279152
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9236175
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9193597
3-[4-methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193216
3-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 129175059

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 9184254) is 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is Cn1c(C[C@H]2CCS(=O)(=O)C2)nn(CN2CCCCC2)c1=S.
What is the InChIKey of 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is OTSBVMVTIQSHNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N4O2S2/c1-16-13(9-12-5-8-22(19,20)10-12)15-18(14(16)21)11-17-6-3-2-4-7-17/h12H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 344.51 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 9184254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).