2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide

C27H27FN6O3S — CID 17048018

About 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide

2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide (PubChem CID 17048018) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide
• PubChem CID: 17048018
• Molecular Formula: C27H27FN6O3S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide
• SMILES: C=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1ccc(OCc2ccc(F)cc2)o1
• InChI: InChI=1S/C27H27FN6O3S/c1-3-15-34-24(17-29-22-7-5-4-6-8-22)31-33-27(34)38-19(2)26(35)32-30-16-23-13-14-25(37-23)36-18-20-9-11-21(28)12-10-20/h3-14,16,19,29H,1,15,17-18H2,2H3,(H,32,35)/b30-16+
• InChIKey: QMYMLYFDFLBBPZ-OKCVXOCRSA-N
• XLogP: 5.02
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide?

The IUPAC name of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide (CID 17048018) is 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide.

What is the SMILES notation for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide?

The canonical SMILES for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide is C=CCn1c(CNc2ccccc2)nnc1SC(C)C(=O)N/N=C/c1ccc(OCc2ccc(F)cc2)o1.

What is the InChIKey of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide?

The InChIKey is QMYMLYFDFLBBPZ-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-3-15-34-24(17-29-22-7-5-4-6-8-22)31-33-27(34)38-19(2)26(35)32-30-16-23-13-14-25(37-23)36-18-20-9-11-21(28)12-10-20/h3-14,16,19,29H,1,15,17-18H2,2H3,(H,32,35)/b30-16+.

What are the key properties of 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide?

2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide has a molecular weight of 534.62 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[5-[(4-fluorophenyl)methoxy]furan-2-yl]methylideneamino]propanamide is sourced from PubChem (CID 17048018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).