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

C14H18N4O3S — CID 857603

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1
InChIInChI=1S/C14H18N4O3S/c1-2-18-13(11-4-3-7-21-11)15-16-14(18)22-10-12(19)17-5-8-20-9-6-17/h3-4,7H,2,5-6,8-10H2,1H3
InChIKeyGBOHSHCWMSXYJF-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.51
Rot. Bonds5

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

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 857603) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID857603
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1
InChIInChI=1S/C14H18N4O3S/c1-2-18-13(11-4-3-7-21-11)15-16-14(18)22-10-12(19)17-5-8-20-9-6-17/h3-4,7H,2,5-6,8-10H2,1H3
InChIKeyGBOHSHCWMSXYJF-UHFFFAOYSA-N
XLogP1.51
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.51
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-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 857603) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is GBOHSHCWMSXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-2-18-13(11-4-3-7-21-11)15-16-14(18)22-10-12(19)17-5-8-20-9-6-17/h3-4,7H,2,5-6,8-10H2,1H3.
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 322.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 857603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).