1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea

C17H22N6O2 — CID 94120154

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea (PubChem CID 94120154) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea
• PubChem CID: 94120154
• Molecular Formula: C17H22N6O2
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18
• IUPAC Name: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea
• SMILES: CCn1cnnc1CNC(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C17H22N6O2/c1-3-23-10-19-22-15(23)9-18-17(25)20-11(2)12-4-6-14-13(8-12)5-7-16(24)21-14/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,21,24)(H2,18,20,25)/t11-/m0/s1
• InChIKey: OWPVVTKWZWORKG-NSHDSACASA-N
• XLogP: 1.74
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea?

The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea (CID 94120154) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea.

What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea?

The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea is CCn1cnnc1CNC(=O)N[C@@H](C)c1ccc2c(c1)CCC(=O)N2.

What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea?

The InChIKey is OWPVVTKWZWORKG-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-23-10-19-22-15(23)9-18-17(25)20-11(2)12-4-6-14-13(8-12)5-7-16(24)21-14/h4,6,8,10-11H,3,5,7,9H2,1-2H3,(H,21,24)(H2,18,20,25)/t11-/m0/s1.

What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea?

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea has a molecular weight of 342.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea is sourced from PubChem (CID 94120154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).