N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane

C34H37F3N14O3S2 — CID 144951467

About N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane

N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane (PubChem CID 144951467) has the molecular formula C34H37F3N14O3S2 and a molecular weight of 810.89 g/mol. Its IUPAC name is N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane.

Molecular Properties

• Compound Name: N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane
• PubChem CID: 144951467
• Molecular Formula: C34H37F3N14O3S2
• Molecular Weight: 810.89 g/mol
• Exact Mass: 810.26
• IUPAC Name: N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane
• SMILES: CC.COc1ccc(C(F)(F)F)cc1-c1ccc(-c2nc(SC/C(=N/N)NN)n[nH]2)o1.N/N=C(\N)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]ccc4c3)o2)n1
• InChI: InChI=1S/C16H16F3N7O2S.C16H15N7OS.C2H6/c1-27-10-3-2-8(16(17,18)19)6-9(10)11-4-5-12(28-11)14-22-15(26-25-14)29-7-13(23-20)24-21;17-14(21-18)8-25-16-20-15(22-23-16)13-4-3-12(24-13)10-1-2-11-9(7-10)5-6-19-11;1-2/h2-6H,7,20-21H2,1H3,(H,23,24)(H,22,25,26);1-7,19H,8,18H2,(H2,17,21)(H,20,22,23);1-2H3
• InChIKey: UWKZFWHMIMPVEK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 275.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	810.89
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane?

The IUPAC name of N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane (CID 144951467) is N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane.

What is the SMILES notation for N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane?

The canonical SMILES for N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane is CC.COc1ccc(C(F)(F)F)cc1-c1ccc(-c2nc(SC/C(=N/N)NN)n[nH]2)o1.N/N=C(\N)CSc1n[nH]c(-c2ccc(-c3ccc4[nH]ccc4c3)o2)n1.

What is the InChIKey of N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane?

The InChIKey is UWKZFWHMIMPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N7O2S.C16H15N7OS.C2H6/c1-27-10-3-2-8(16(17,18)19)6-9(10)11-4-5-12(28-11)14-22-15(26-25-14)29-7-13(23-20)24-21;17-14(21-18)8-25-16-20-15(22-23-16)13-4-3-12(24-13)10-1-2-11-9(7-10)5-6-19-11;1-2/h2-6H,7,20-21H2,1H3,(H,23,24)(H,22,25,26);1-7,19H,8,18H2,(H2,17,21)(H,20,22,23);1-2H3.

What are the key properties of N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane?

N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane has a molecular weight of 810.89 g/mol, XLogP of 6.15, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-2-[[5-[5-(1H-indol-5-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;N,N'-diamino-2-[[5-[5-[2-methoxy-5-(trifluoromethyl)phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanimidamide;ethane is sourced from PubChem (CID 144951467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).