1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea

C24H25N5O4 — CID 83275426

About 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea

1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 83275426) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea
• PubChem CID: 83275426
• Molecular Formula: C24H25N5O4
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.19
• IUPAC Name: 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea
• SMILES: COc1cccc(NC(=O)Nc2cccc(-n3nc(OCC(C)C)nc3-c3ccco3)c2)c1
• InChI: InChI=1S/C24H25N5O4/c1-16(2)15-33-24-27-22(21-11-6-12-32-21)29(28-24)19-9-4-7-17(13-19)25-23(30)26-18-8-5-10-20(14-18)31-3/h4-14,16H,15H2,1-3H3,(H2,25,26,30)
• InChIKey: YHYUKGLESQOILQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea?

The IUPAC name of 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea (CID 83275426) is 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea.

What is the SMILES notation for 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea?

The canonical SMILES for 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2cccc(-n3nc(OCC(C)C)nc3-c3ccco3)c2)c1.

What is the InChIKey of 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea?

The InChIKey is YHYUKGLESQOILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16(2)15-33-24-27-22(21-11-6-12-32-21)29(28-24)19-9-4-7-17(13-19)25-23(30)26-18-8-5-10-20(14-18)31-3/h4-14,16H,15H2,1-3H3,(H2,25,26,30).

What are the key properties of 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea?

1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 447.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 83275426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).