3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine

C15H11N7O4S — CID 29183564

About 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine

3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 29183564) has the molecular formula C15H11N7O4S and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
• PubChem CID: 29183564
• Molecular Formula: C15H11N7O4S
• Molecular Weight: 385.37 g/mol
• Exact Mass: 385.06
• IUPAC Name: 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
• SMILES: Nn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccco1
• InChI: InChI=1S/C15H11N7O4S/c16-21-13(11-2-1-7-25-11)18-20-15(21)27-8-12-17-19-14(26-12)9-3-5-10(6-4-9)22(23)24/h1-7H,8,16H2
• InChIKey: VETOOBDPVHDQGS-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 151.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.37
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?

The IUPAC name of 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 29183564) is 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

What is the SMILES notation for 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?

The canonical SMILES for 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccco1.

What is the InChIKey of 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?

The InChIKey is VETOOBDPVHDQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O4S/c16-21-13(11-2-1-7-25-11)18-20-15(21)27-8-12-17-19-14(26-12)9-3-5-10(6-4-9)22(23)24/h1-7H,8,16H2.

What are the key properties of 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine?

3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 385.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 29183564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).