3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

C14H24N4O2S — CID 124817316

IUPAC3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCC[C@H](CSc2n[nH]c(=O)n2C[C@H]2CCCO2)C1
InChIInChI=1S/C14H24N4O2S/c1-17-6-2-4-11(8-17)10-21-14-16-15-13(19)18(14)9-12-5-3-7-20-12/h11-12H,2-10H2,1H3,(H,15,19)/t11-,12+/m0/s1
InChIKeyKVNVRIHDRGBCNI-NWDGAFQWSA-N
MW312.44 g/mol
LogP1.18
Rot. Bonds5

About 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 124817316) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID124817316
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCN1CCC[C@H](CSc2n[nH]c(=O)n2C[C@H]2CCCO2)C1
InChIInChI=1S/C14H24N4O2S/c1-17-6-2-4-11(8-17)10-21-14-16-15-13(19)18(14)9-12-5-3-7-20-12/h11-12H,2-10H2,1H3,(H,15,19)/t11-,12+/m0/s1
InChIKeyKVNVRIHDRGBCNI-NWDGAFQWSA-N
XLogP1.18
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 8443452
3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9375984
3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9375991
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376030
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
CID 9376037
N-tert-butyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9376041
N-tert-butyl-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9376048
N-(2-methylpropyl)-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9376058
N-(2-methylpropyl)-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9376065
(2S)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376174
(2R)-N,N-dimethyl-2-[[5-oxo-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376176
(2S)-N,N-dimethyl-2-[[5-oxo-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9376180

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 124817316) is 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is CN1CCC[C@H](CSc2n[nH]c(=O)n2C[C@H]2CCCO2)C1.
What is the InChIKey of 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KVNVRIHDRGBCNI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-17-6-2-4-11(8-17)10-21-14-16-15-13(19)18(14)9-12-5-3-7-20-12/h11-12H,2-10H2,1H3,(H,15,19)/t11-,12+/m0/s1.
What are the key properties of 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 312.44 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-methylpiperidin-3-yl]methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 124817316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).