4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

C19H17N5OS2 — CID 46562378

About 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine

4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 46562378) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
• PubChem CID: 46562378
• Molecular Formula: C19H17N5OS2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.09
• IUPAC Name: 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
• SMILES: C=CCn1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1ccco1
• InChI: InChI=1S/C19H17N5OS2/c1-2-10-24-17(16-9-6-11-25-16)22-23-19(24)27-13-15-12-26-18(21-15)20-14-7-4-3-5-8-14/h2-9,11-12H,1,10,13H2,(H,20,21)
• InChIKey: AOOBVPZJMIVILS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 68.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

The IUPAC name of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine (CID 46562378) is 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is C=CCn1c(SCc2csc(Nc3ccccc3)n2)nnc1-c1ccco1.

What is the InChIKey of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

The InChIKey is AOOBVPZJMIVILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-2-10-24-17(16-9-6-11-25-16)22-23-19(24)27-13-15-12-26-18(21-15)20-14-7-4-3-5-8-14/h2-9,11-12H,1,10,13H2,(H,20,21).

What are the key properties of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine?

4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 395.51 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 46562378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).