(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

C19H19FN4O2S — CID 7876404

About (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide

(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 7876404) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 7876404
• Molecular Formula: C19H19FN4O2S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.12
• IUPAC Name: (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C19H19FN4O2S/c1-3-10-24-17(14-6-8-15(20)9-7-14)22-23-19(24)27-13(2)18(25)21-12-16-5-4-11-26-16/h3-9,11,13H,1,10,12H2,2H3,(H,21,25)/t13-/m0/s1
• InChIKey: ZQNOFYMGNLRKTP-ZDUSSCGKSA-N
• XLogP: 3.66
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide (CID 7876404) is (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide.

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

The canonical SMILES for (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nnc1-c1ccc(F)cc1.

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

The InChIKey is ZQNOFYMGNLRKTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-3-10-24-17(14-6-8-15(20)9-7-14)22-23-19(24)27-13(2)18(25)21-12-16-5-4-11-26-16/h3-9,11,13H,1,10,12H2,2H3,(H,21,25)/t13-/m0/s1.

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

(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 386.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 7876404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).