[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone

C15H24N4O2S — CID 3232023

IUPAC[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCCSc1nnc(C2CCCN(C(=O)C3CCCO3)C2)n1C
InChIInChI=1S/C15H24N4O2S/c1-3-22-15-17-16-13(18(15)2)11-6-4-8-19(10-11)14(20)12-7-5-9-21-12/h11-12H,3-10H2,1-2H3
InChIKeyNBJMKTCMUKOLGG-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.81
Rot. Bonds4

About [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone

[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 3232023) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
PubChem CID3232023
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
SMILESCCSc1nnc(C2CCCN(C(=O)C3CCCO3)C2)n1C
InChIInChI=1S/C15H24N4O2S/c1-3-22-15-17-16-13(18(15)2)11-6-4-8-19(10-11)14(20)12-7-5-9-21-12/h11-12H,3-10H2,1-2H3
InChIKeyNBJMKTCMUKOLGG-UHFFFAOYSA-N
XLogP1.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone (CID 3232023) is [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone is CCSc1nnc(C2CCCN(C(=O)C3CCCO3)C2)n1C.
What is the InChIKey of [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is NBJMKTCMUKOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-3-22-15-17-16-13(18(15)2)11-6-4-8-19(10-11)14(20)12-7-5-9-21-12/h11-12H,3-10H2,1-2H3.
What are the key properties of [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone?
[3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 324.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 3232023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).