4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine

C18H18N6O3S — CID 18200000

About 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine

4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine (PubChem CID 18200000) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
• PubChem CID: 18200000
• Molecular Formula: C18H18N6O3S
• Molecular Weight: 398.45 g/mol
• Exact Mass: 398.12
• IUPAC Name: 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
• SMILES: Cc1ccc(-n2c(Sc3ncccc3[N+](=O)[O-])nnc2N2CCOCC2)cc1
• InChI: InChI=1S/C18H18N6O3S/c1-13-4-6-14(7-5-13)23-17(22-9-11-27-12-10-22)20-21-18(23)28-16-15(24(25)26)3-2-8-19-16/h2-8H,9-12H2,1H3
• InChIKey: ZQGJEGYZFATYCT-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 99.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.45
LogP ≤ 5	2.87
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 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?

The IUPAC name of 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine (CID 18200000) is 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine.

What is the SMILES notation for 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?

The canonical SMILES for 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine is Cc1ccc(-n2c(Sc3ncccc3[N+](=O)[O-])nnc2N2CCOCC2)cc1.

What is the InChIKey of 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?

The InChIKey is ZQGJEGYZFATYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-13-4-6-14(7-5-13)23-17(22-9-11-27-12-10-22)20-21-18(23)28-16-15(24(25)26)3-2-8-19-16/h2-8H,9-12H2,1H3.

What are the key properties of 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine?

4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine has a molecular weight of 398.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 18200000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).