1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

C20H21N7O2S — CID 86974666

About 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86974666) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 86974666
• Molecular Formula: C20H21N7O2S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.15
• IUPAC Name: 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• SMILES: CCC(c1ccccc1)c1nnc(NC(=O)NCCc2nc(-c3ccco3)n[nH]2)s1
• InChI: InChI=1S/C20H21N7O2S/c1-2-14(13-7-4-3-5-8-13)18-26-27-20(30-18)23-19(28)21-11-10-16-22-17(25-24-16)15-9-6-12-29-15/h3-9,12,14H,2,10-11H2,1H3,(H,22,24,25)(H2,21,23,27,28)
• InChIKey: ZPTSKBIRAAPMJG-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 121.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea (CID 86974666) is 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea is CCC(c1ccccc1)c1nnc(NC(=O)NCCc2nc(-c3ccco3)n[nH]2)s1.

What is the InChIKey of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is ZPTSKBIRAAPMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-2-14(13-7-4-3-5-8-13)18-26-27-20(30-18)23-19(28)21-11-10-16-22-17(25-24-16)15-9-6-12-29-15/h3-9,12,14H,2,10-11H2,1H3,(H,22,24,25)(H2,21,23,27,28).

What are the key properties of 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea?

1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 423.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-3-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86974666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).