2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C17H21FN4O2S — CID 25246996

IUPAC2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2S/c1-2-22-16(11-21-7-9-24-10-8-21)19-20-17(22)25-12-15(23)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyYRXQZNMJHVIZID-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.24
Rot. Bonds7

About 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 25246996) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID25246996
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2S/c1-2-22-16(11-21-7-9-24-10-8-21)19-20-17(22)25-12-15(23)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyYRXQZNMJHVIZID-UHFFFAOYSA-N
XLogP2.24
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 25246996) is 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is CCn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is YRXQZNMJHVIZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-2-22-16(11-21-7-9-24-10-8-21)19-20-17(22)25-12-15(23)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 364.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 25246996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).