2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

C16H20N4O2S — CID 24687786

IUPAC2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(-c2nc(SC(C)C(=O)N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O2S/c1-11-3-5-13(6-4-11)14-17-16(19-18-14)23-12(2)15(21)20-7-9-22-10-8-20/h3-6,12H,7-10H2,1-2H3,(H,17,18,19)
InChIKeyASLROVQWBOEXDT-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.12
Rot. Bonds4

About 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 24687786) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID24687786
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(-c2nc(SC(C)C(=O)N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O2S/c1-11-3-5-13(6-4-11)14-17-16(19-18-14)23-12(2)15(21)20-7-9-22-10-8-20/h3-6,12H,7-10H2,1-2H3,(H,17,18,19)
InChIKeyASLROVQWBOEXDT-UHFFFAOYSA-N
XLogP2.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 24687786) is 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is Cc1ccc(-c2nc(SC(C)C(=O)N3CCOCC3)n[nH]2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is ASLROVQWBOEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-3-5-13(6-4-11)14-17-16(19-18-14)23-12(2)15(21)20-7-9-22-10-8-20/h3-6,12H,7-10H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one?
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 332.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 24687786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).