1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea

C18H23N7O — CID 125165681

About 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea

1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea (PubChem CID 125165681) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
• PubChem CID: 125165681
• Molecular Formula: C18H23N7O
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.20
• IUPAC Name: 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea
• SMILES: CCc1nc(-c2cccc(NC(=O)N[C@@H](CC)c3ccnn3C)c2)n[nH]1
• InChI: InChI=1S/C18H23N7O/c1-4-14(15-9-10-19-25(15)3)21-18(26)20-13-8-6-7-12(11-13)17-22-16(5-2)23-24-17/h6-11,14H,4-5H2,1-3H3,(H2,20,21,26)(H,22,23,24)/t14-/m0/s1
• InChIKey: JLSPOFPHOGIZCF-AWEZNQCLSA-N
• XLogP: 3.04
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?

The IUPAC name of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea (CID 125165681) is 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea.

What is the SMILES notation for 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?

The canonical SMILES for 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea is CCc1nc(-c2cccc(NC(=O)N[C@@H](CC)c3ccnn3C)c2)n[nH]1.

What is the InChIKey of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?

The InChIKey is JLSPOFPHOGIZCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N7O/c1-4-14(15-9-10-19-25(15)3)21-18(26)20-13-8-6-7-12(11-13)17-22-16(5-2)23-24-17/h6-11,14H,4-5H2,1-3H3,(H2,20,21,26)(H,22,23,24)/t14-/m0/s1.

What are the key properties of 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea?

1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea has a molecular weight of 353.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1S)-1-(2-methylpyrazol-3-yl)propyl]urea is sourced from PubChem (CID 125165681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).