(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one

C13H20N4O2S — CID 126439857

IUPAC(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
SMILESCn1c(SC[C@@H]2CCC(=O)O2)nnc1C1CCNCC1
InChIInChI=1S/C13H20N4O2S/c1-17-12(9-4-6-14-7-5-9)15-16-13(17)20-8-10-2-3-11(18)19-10/h9-10,14H,2-8H2,1H3/t10-/m0/s1
InChIKeyRLNFHEMMZMBZGV-JTQLQIEISA-N
MW296.40 g/mol
LogP1.08
Rot. Bonds4

About (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one

(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one (PubChem CID 126439857) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
PubChem CID126439857
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
SMILESCn1c(SC[C@@H]2CCC(=O)O2)nnc1C1CCNCC1
InChIInChI=1S/C13H20N4O2S/c1-17-12(9-4-6-14-7-5-9)15-16-13(17)20-8-10-2-3-11(18)19-10/h9-10,14H,2-8H2,1H3/t10-/m0/s1
InChIKeyRLNFHEMMZMBZGV-JTQLQIEISA-N
XLogP1.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
CID 154905837
4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126436494
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 154906346
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 154903952
5-(methoxymethyl)-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121498480
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906051
N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
CID 154906794
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one (CID 126439857) is (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one is Cn1c(SC[C@@H]2CCC(=O)O2)nnc1C1CCNCC1.
What is the InChIKey of (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one?
The InChIKey is RLNFHEMMZMBZGV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-17-12(9-4-6-14-7-5-9)15-16-13(17)20-8-10-2-3-11(18)19-10/h9-10,14H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one?
(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one has a molecular weight of 296.40 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one is sourced from PubChem (CID 126439857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).