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

C14H18N4O2S2 — CID 27518341

IUPAC3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]c1=S
InChIInChI=1S/C14H18N4O2S2/c1-17-13(15-16-14(17)21)11-6-5-9-18(10-11)22(19,20)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyVFDDUFSKYCCDEI-NSHDSACASA-N
MW338.46 g/mol
LogP2.05
Rot. Bonds3

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

3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 27518341) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID27518341
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[nH]c1=S
InChIInChI=1S/C14H18N4O2S2/c1-17-13(15-16-14(17)21)11-6-5-9-18(10-11)22(19,20)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyVFDDUFSKYCCDEI-NSHDSACASA-N
XLogP2.05
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 27520979
3-[1-(benzenesulfonyl)piperidin-3-yl]-4-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1H-1,2,4-triazole-5-thione
CID 17023561
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-propylpiperidine-1-sulfonamide
CID 167925195
2-[2-[1-(benzenesulfonyl)piperidin-3-yl]imidazol-1-yl]-N,N-dimethylethanamine
CID 72909815
6-[1-(benzenesulfonyl)piperidin-3-yl]-1H-pyrazolo[5,4-b]pyridine
CID 110118652
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
6-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 125027092
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
5-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117631
2-[[5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935472
2-[[5-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 28935476

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 27518341) is 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c([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-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VFDDUFSKYCCDEI-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-17-13(15-16-14(17)21)11-6-5-9-18(10-11)22(19,20)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,16,21)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 338.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27518341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).