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

C16H20N4O2S — CID 2570546

IUPAC2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O2S/c1-2-12-3-5-13(6-4-12)15-17-16(19-18-15)23-11-14(21)20-7-9-22-10-8-20/h3-6H,2,7-11H2,1H3,(H,17,18,19)
InChIKeyKYHSWTIDUQLXFG-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.99
Rot. Bonds5

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

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 2570546) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID2570546
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCCc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O2S/c1-2-12-3-5-13(6-4-12)15-17-16(19-18-15)23-11-14(21)20-7-9-22-10-8-20/h3-6H,2,7-11H2,1H3,(H,17,18,19)
InChIKeyKYHSWTIDUQLXFG-UHFFFAOYSA-N
XLogP1.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 2570546) is 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is CCc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is KYHSWTIDUQLXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-12-3-5-13(6-4-12)15-17-16(19-18-15)23-11-14(21)20-7-9-22-10-8-20/h3-6H,2,7-11H2,1H3,(H,17,18,19).
What are the key properties of 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 332.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2570546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).