(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one

C13H22N4OS2 — CID 95289406

IUPAC(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCCn1c([C@@H]2CCCN(C(=O)[C@H](C)SC)C2)n[nH]c1=S
InChIInChI=1S/C13H22N4OS2/c1-4-17-11(14-15-13(17)19)10-6-5-7-16(8-10)12(18)9(2)20-3/h9-10H,4-8H2,1-3H3,(H,15,19)/t9-,10+/m0/s1
InChIKeyHYSSMGOFWLQMJC-VHSXEESVSA-N
MW314.48 g/mol
LogP2.42
Rot. Bonds4

About (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one

(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 95289406) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID95289406
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCCn1c([C@@H]2CCCN(C(=O)[C@H](C)SC)C2)n[nH]c1=S
InChIInChI=1S/C13H22N4OS2/c1-4-17-11(14-15-13(17)19)10-6-5-7-16(8-10)12(18)9(2)20-3/h9-10H,4-8H2,1-3H3,(H,15,19)/t9-,10+/m0/s1
InChIKeyHYSSMGOFWLQMJC-VHSXEESVSA-N
XLogP2.42
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one with MolForge

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Related Compounds

[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99813936
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 98754076
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
(2R)-2-methylsulfanyl-1-[(3S)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 95348209
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880
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
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
methyl 2-(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 165487875
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 95289406) is (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one is CCn1c([C@@H]2CCCN(C(=O)[C@H](C)SC)C2)n[nH]c1=S.
What is the InChIKey of (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is HYSSMGOFWLQMJC-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-4-17-11(14-15-13(17)19)10-6-5-7-16(8-10)12(18)9(2)20-3/h9-10H,4-8H2,1-3H3,(H,15,19)/t9-,10+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 314.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 95289406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).