4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole

C17H14N4OS3 — CID 36750966

About 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole

4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 36750966) has the molecular formula C17H14N4OS3 and a molecular weight of 386.53 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
• PubChem CID: 36750966
• Molecular Formula: C17H14N4OS3
• Molecular Weight: 386.53 g/mol
• Exact Mass: 386.03
• IUPAC Name: 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
• SMILES: C=CCn1c(SCc2csc(-c3ccsc3)n2)nnc1-c1ccco1
• InChI: InChI=1S/C17H14N4OS3/c1-2-6-21-15(14-4-3-7-22-14)19-20-17(21)25-11-13-10-24-16(18-13)12-5-8-23-9-12/h2-5,7-10H,1,6,11H2
• InChIKey: DISFWNHYAXEHDE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 56.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
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]-2-thiophen-3-yl-1,3-thiazole?

The IUPAC name of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole (CID 36750966) is 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole.

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

The canonical SMILES for 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole is C=CCn1c(SCc2csc(-c3ccsc3)n2)nnc1-c1ccco1.

What is the InChIKey of 4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole?

The InChIKey is DISFWNHYAXEHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS3/c1-2-6-21-15(14-4-3-7-22-14)19-20-17(21)25-11-13-10-24-16(18-13)12-5-8-23-9-12/h2-5,7-10H,1,6,11H2.

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

4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 386.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 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]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 36750966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).