1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H24N4O2S — CID 18078947

IUPAC1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C18H24N4O2S/c1-3-14-6-4-5-11-22(14)16(23)12-25-18-19-17(20-21-18)13-7-9-15(24-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H,19,20,21)
InChIKeyYBLURADKHXPNSM-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.36
Rot. Bonds6

About 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 18078947) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID18078947
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCC1CCCCN1C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C18H24N4O2S/c1-3-14-6-4-5-11-22(14)16(23)12-25-18-19-17(20-21-18)13-7-9-15(24-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H,19,20,21)
InChIKeyYBLURADKHXPNSM-UHFFFAOYSA-N
XLogP3.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 18078947) is 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCC1CCCCN1C(=O)CSc1n[nH]c(-c2ccc(OC)cc2)n1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YBLURADKHXPNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-14-6-4-5-11-22(14)16(23)12-25-18-19-17(20-21-18)13-7-9-15(24-2)10-8-13/h7-10,14H,3-6,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 360.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 18078947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).