2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

C15H26N4OS — CID 3212511

IUPAC2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC
InChIInChI=1S/C15H26N4OS/c1-4-7-13-16-17-15(19(13)5-2)21-11-14(20)18-9-6-8-12(3)10-18/h12H,4-11H2,1-3H3
InChIKeyJDCDRNQVZJOURP-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.60
Rot. Bonds6

About 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 3212511) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID3212511
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC
InChIInChI=1S/C15H26N4OS/c1-4-7-13-16-17-15(19(13)5-2)21-11-14(20)18-9-6-8-12(3)10-18/h12H,4-11H2,1-3H3
InChIKeyJDCDRNQVZJOURP-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 3212511) is 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC.
What is the InChIKey of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is JDCDRNQVZJOURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-4-7-13-16-17-15(19(13)5-2)21-11-14(20)18-9-6-8-12(3)10-18/h12H,4-11H2,1-3H3.
What are the key properties of 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 310.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3212511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).