2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C18H24N4O4S — CID 651093

IUPAC2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C18H24N4O4S/c1-3-22-16(12-26-15-6-4-5-14(11-15)24-2)19-20-18(22)27-13-17(23)21-7-9-25-10-8-21/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyDBHUYSMPYZWROB-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.84
Rot. Bonds8

About 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 651093) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID651093
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1
InChIInChI=1S/C18H24N4O4S/c1-3-22-16(12-26-15-6-4-5-14(11-15)24-2)19-20-18(22)27-13-17(23)21-7-9-25-10-8-21/h4-6,11H,3,7-10,12-13H2,1-2H3
InChIKeyDBHUYSMPYZWROB-UHFFFAOYSA-N
XLogP1.84
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 651093) is 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1.
What is the InChIKey of 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is DBHUYSMPYZWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-3-22-16(12-26-15-6-4-5-14(11-15)24-2)19-20-18(22)27-13-17(23)21-7-9-25-10-8-21/h4-6,11H,3,7-10,12-13H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 392.48 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 651093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).