3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C16H22N4O3S2 — CID 27520979

IUPAC3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]c1=S
InChIInChI=1S/C16H22N4O3S2/c1-23-11-10-20-15(17-18-16(20)24)13-6-5-9-19(12-13)25(21,22)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,24)/t13-/m0/s1
InChIKeyRCALOOJVBQEQFI-ZDUSSCGKSA-N
MW382.51 g/mol
LogP2.16
Rot. Bonds6

About 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 27520979) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID27520979
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]c1=S
InChIInChI=1S/C16H22N4O3S2/c1-23-11-10-20-15(17-18-16(20)24)13-6-5-9-19(12-13)25(21,22)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,24)/t13-/m0/s1
InChIKeyRCALOOJVBQEQFI-ZDUSSCGKSA-N
XLogP2.16
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17349621
3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17023561
2-[2-[1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]-N,N-dimethylethanamine
CID 72909815
3-[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]sulfonylpyridine
CID 70716561
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
4-(2-methoxyethyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazole-5-thione
CID 18524240
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736
6-[1-(benzenesulfonyl)piperidin-3-yl]-1H-pyrazolo[5,4-b]pyridine
CID 110118652
5-[1-(benzenesulfonyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 71793712
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 27520979) is 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]c1=S.
What is the InChIKey of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RCALOOJVBQEQFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-23-11-10-20-15(17-18-16(20)24)13-6-5-9-19(12-13)25(21,22)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,24)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27520979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).