2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C17H22N4O2S — CID 2994634

IUPAC2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccccc1O
InChIInChI=1S/C17H22N4O2S/c1-2-21-16(13-8-4-5-9-14(13)22)18-19-17(21)24-12-15(23)20-10-6-3-7-11-20/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3
InChIKeyMLMUFQDVZYTJML-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.78
Rot. Bonds5

About 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2994634) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2994634
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccccc1O
InChIInChI=1S/C17H22N4O2S/c1-2-21-16(13-8-4-5-9-14(13)22)18-19-17(21)24-12-15(23)20-10-6-3-7-11-20/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3
InChIKeyMLMUFQDVZYTJML-UHFFFAOYSA-N
XLogP2.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 2994634) is 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccccc1O.
What is the InChIKey of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is MLMUFQDVZYTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-21-16(13-8-4-5-9-14(13)22)18-19-17(21)24-12-15(23)20-10-6-3-7-11-20/h4-5,8-9,22H,2-3,6-7,10-12H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 346.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2994634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).