1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C23H27N5O4 — CID 90542085

About 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 90542085) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
• PubChem CID: 90542085
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1OC
• InChI: InChI=1S/C23H27N5O4/c1-31-19-11-8-16(14-20(19)32-2)15-25-22(29)24-12-13-27-23(30)28(18-6-4-3-5-7-18)21(26-27)17-9-10-17/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3,(H2,24,25,29)
• InChIKey: TZXWKRKRLGHHTE-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?

The IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 90542085) is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

What is the SMILES notation for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?

The canonical SMILES for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1OC.

What is the InChIKey of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?

The InChIKey is TZXWKRKRLGHHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-31-19-11-8-16(14-20(19)32-2)15-25-22(29)24-12-13-27-23(30)28(18-6-4-3-5-7-18)21(26-27)17-9-10-17/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3,(H2,24,25,29).

What are the key properties of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 437.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 90542085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).