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

C19H23N5O5S — CID 3167963

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

1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3167963) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3167963
• Molecular Formula: C19H23N5O5S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.14
• IUPAC Name: 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O5S/c25-17(22-7-10-28-11-8-22)13-30-19-21-20-18(23(19)12-16-2-1-9-29-16)14-3-5-15(6-4-14)24(26)27/h3-6,16H,1-2,7-13H2
• InChIKey: OPPPRILVACZBSW-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 112.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3167963) is 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC1CCCO1)N1CCOCC1.

What is the InChIKey of 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is OPPPRILVACZBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c25-17(22-7-10-28-11-8-22)13-30-19-21-20-18(23(19)12-16-2-1-9-29-16)14-3-5-15(6-4-14)24(26)27/h3-6,16H,1-2,7-13H2.

What are the key properties of 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3167963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).